[ CAS No. 619-45-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 619-45-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 619-45-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 619-45-4 ]

SDS Specification

Alternatived Products of [ 619-45-4 ]

Product Citations

Metal-Free, Rapid, and Highly Chemoselective Reduction of Aromatic Nitro Compounds at Room Temperature

Jang, Mingyeong ; Lim, Taeho ; Park, Byoung Yong , et al. JOC,2022,87(2):910-919. DOI: 10.1021/acs.joc.1c01431 PubMed ID: 34983185

Abstract: In this study, we developed a

Purchased from AmBeed: class="">607-35-2 ; class="">578-66-5 ; class="">613-50-3 ; class="">100-19-6 ; class="">579-71-5 ; class="">3034-94-4 ; class="">5683-43-2 ; class="">99-92-3 ; class="">13534-97-9 ; class="">5676-60-8 ; class="">5470-18-8 ; class="">619-45-4 ; class="">553-26-4 ; class="">580-15-4 ; class="">611-34-7 ; class="span_more span_less">619-72-7 ; class="span_more span_less">100-13-0 ; class="span_more span_less">540-37-4 ; class="span_more span_less">1849-25-8 ; class="span_more span_less">4487-59-6 ; class="span_more span_less">555-16-8 ; class="span_more span_less">6298-19-7 ; class="span_more span_less">556-08-1 ; class="span_more span_less">953-26-4 ; class="span_more span_less">54060-30-9 ; class="span_more span_less">62-23-7 ; class="span_more span_less">607-34-1 ; class="span_more span_less">3867-18-3 ; class="span_more span_less">873-74-5 ; class="span_more span_less">3544-24-9 ; class="span_more span_less">94-52-0 ; class="span_more span_less">1520-21-4 ; class="span_more span_less">5470-34-8 ; class="span_more span_less">619-50-1 ; class="span_more span_less">586-39-0 ; class="span_more span_less">934-22-5 ; class="span_more span_less">402-54-0 ; class="span_more span_less">15411-43-5 ; class="span_more span_less">455-14-1 ; class="span_more span_less">17763-80-3 ; class="span_more span_less">3085-54-9 ; class="span_more span_less">1942-30-9 ; class="span_more span_less">1694-20-8 ; class="span_more span_less">6305-66-4 ; class="span_more span_less">41656-75-1 ; class="span_more span_less">6393-17-5 ; class="span_more span_less">4309-66-4 class="keywords_more email-color more_span" onclick="change_span_more(this)">...More

Product Details of [ 619-45-4 ]

CAS No. :	619-45-4	MDL No. :	MFCD00007891
Formula :	C₈H₉NO₂	Boiling Point :	-
Linear Structure Formula :	H₂NC₆H₄C(O)OCH₃	InChI Key :	LZXXNPOYQCLXRS-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	12082
Synonyms :

Calculated chemistry of [ 619-45-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.13
TPSA :	52.32 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	1.91 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.34 mg/ml ; 0.0089 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.21 mg/ml ; 0.008 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Safety of [ 619-45-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 619-45-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 619-45-4 ]
Downstream synthetic route of [ 619-45-4 ]

[ 619-45-4 ] Synthesis Path-Upstream 1~1

1
[ 619-45-4 ]
[ 22090-27-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 19, p. 8524 - 8537,14

[ 619-45-4 ] Synthesis Path-Downstream 1~3

1
[ 101166-65-8 ]
[ 619-45-4 ]
methyl 4-(N-[2-(tert-butyldimethylsilyloxy)ethyl]-amino)-benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide;	(a) methyl 4-(N-[2-(tert.-butyldimethylsilyloxy)ethyl]-amino)benzoate To a solution of 1-(tert.-butyldimethylsilyloxy)-2-iodoethane (45.10 gm, 160 mmol) in DMF (50 mL) was added methyl 4-aminobenzoate (4.54 gm, 30 mmol) and diisopropylethylamine (6 mL, 34 mmol). This solution was heated at 95° for approximately 21 hours. The solvent was removed by concentration, in vacuo, and the residue obtained was partitioned between CH2 Cl2 (150 mL) and water (150 mL). The layers were separated and the aqueous phase extracted with CH2 Cl2 (150 mL). The combined organic extracts were washed with 10percent Na2 S2 O3 (120 mL), dried over Na2 SO4 and concentrated, in vacuo, to give an orange oil which was purified by flash chromatography. Elution with hexane:EtOAc (9:1) provided the product as a colorless oil (3.85 gm, 41percent yield). The following analyses indicated that the product was methyl 4-(N-[2-(tert.-butyldimethylsilyloxy)ethyl]amino)benzoate: NMR(CDCL3) delta=7.86(2H, d, J=8.8 Hz), 6.57(2H, d, J=8.8 Hz), 4.48(1H, broad), 3.85(3H, s), 3.82(2H, t, J=5.2 Hz), 3.27(2H, q, J=5.2 Hz), 0.90(9H, s), 0.06(6H, s)
41%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide;	(a) methyl 4-(N-[2-(tert.-butyldimethylsilyloxy)ethyl]-amino) benzoate To a solution of 1-(tert.-butyldimethylsilyloxy)-2-iodoethane (45.10 gm, 160 mmol) in DMF (50 mL) was added methyl 4-aminobenzoate (4.54 gm, 30 mmol) and diisopropylethylamine (6 mL, 34 mmol). This solution was heated at 95° for approximately 21 hours. The solvent was removed by concentration, in vacuo, and the residue obtained was partitioned between CH2 Cl2 (150 mL) and water (150 mL). The layers were separated and the aqueous phase extracted with CH2 Cl2 (150 mL). The combined organic extracts were washed with 10percent Na2 S2 O3 (120 mL), dried over Na2 SO4 and concentrated, in vacuo, to give an orange oil which was purified by flash chromatography. Elution with hexane: EtOAc (9:1) provided the product as a colorless oil (3.85 gm, 41percent yield). The following analyses indicated that the product was methyl 4-(N-[2-(tert.-butyldimethylsilyloxy)ethyl]amino)benzoate: NMR(CDCL3) delta=7.86(2H, d, J=8.8 Hz), 6.57(2H, d, J=8.8 Hz), 4.48(1H, broad), 3.85(3H, s), 3.82(2H, t, J=5.2 Hz), 3.27(2H, q, J=5.2 Hz), 0.90(9H, s), 0.06(6H, s)

Reference： [1]Patent: US5726312,1998,A
[2]Patent: US5739141,1998,A

2
[ 3973-08-8 ]
[ 619-45-4 ]
[ 1328237-87-1 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; for 2h;	Step 1:A solution of DIPEA (1.2 mL, 7.0 mmol), Al5a (Aldrich, 530 mg, 3.5 mmol) and Ala (300 mg,2.3 mmol) in DMF (14 mL) is treated with HATU (1 .3 g, 3.5 mmol). The mixture is stirred for 2 hand then is diluted with water and EtOAc. The organic layer is separated and washed with water(2 x). The organic layer is passed through a phase separator and the filtrate evaporated todryness. The product is purified by Combif lash to give A15b.

Reference： [1]Patent: WO2014/70978,2014,A1 .Location in patent: Page/Page column 35; 36

3
[ 619-45-4 ]
[ 582-80-9 ]

Reference： [1]Patent: WO2014/128465,2014,A1

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Isomers

Technical Information

? Acyl Group Substitution ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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P342	If experiencing respiratory symptoms:
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 619-45-4 ] {[proInfo.proName]}

Quality Control of [ 619-45-4 ]

Related Doc. of [ 619-45-4 ]

Product Citations

Product Details of [ 619-45-4 ]

Calculated chemistry of [ 619-45-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 619-45-4 ]

Application In Synthesis of [ 619-45-4 ]

[ 619-45-4 ] Synthesis Path-Upstream 1~1

[ 619-45-4 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 619-45-4 ]

Aryls

Esters

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 619-45-4 ]