[ CAS No. 638-53-9 ] {[proInfo.proName]}

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2D 3D

Structure of 638-53-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 638-53-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 638-53-9 ]

SDS Specification

Alternatived Products of [ 638-53-9 ]

Product Details of [ 638-53-9 ]

CAS No. :	638-53-9	MDL No. :	MFCD00002741
Formula :	C₁₃H₂₆O₂	Boiling Point :	-
Linear Structure Formula :	CH₃(CH₂)₁₁COOH	InChI Key :	SZHOJFHSIKHZHA-UHFFFAOYSA-N
M.W :	214.34	Pubchem ID :	12530
Synonyms :	N-Tridecanoic acid;C13:0 Fatty acid;n-Tridecoic acid;Tridecylic acid;638-53-9	Chemical Name :	Tridecanoic acid

Calculated chemistry of [ 638-53-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.38
TPSA :	37.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	4.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0239 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-6.11
Solubility :	0.000165 mg/ml ; 0.000000768 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.017 mg/ml ; 0.0000793 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.98

Safety of [ 638-53-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 638-53-9 ]

* 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.

Downstream synthetic route of [ 638-53-9 ]

[ 638-53-9 ] Synthesis Path-Downstream 1~2

1
[ 25077-25-2 ]
[ 638-53-9 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1958,vol. 23,p. 1100,1102,1107

2
prolinol ester [ No CAS ]
[ 638-53-9 ]
[ 498-63-5 ]
[ 3554-65-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate;toluene-4-sulfonic acid; In benzene;	The resulting N-methyl<strong>[498-63-5]prolinol</strong> (3.0 g; 0.026 mol) was mixed with 5.6 g (0.026 mol) of tridecanoic acid, and a catalytic amount of p-toluenesulfonic acid was added thereto. The reaction mixture was azeotripically dehydrated in benzene for 3 hours. A saturated aqueous solution of sodium bicarbonate was added to the reaction mixture, and the mixture was extracted with benzene. The benzene extract was washed successively with water and a saturated sodium chloride aqueous solution, and dried over sodium sulfate. The benzene was removed by distillation, and the residue was purified by column chromatography to obtain 6.1 g (yield: 39percent from <strong>[498-63-5]prolinol</strong>) of a <strong>[498-63-5]prolinol</strong> ester of formula (II) wherein R3 =CH3 and R4 =-(CH2)11 CH3.
	With sodium hydrogencarbonate;toluene-4-sulfonic acid; In benzene;	The resulting N-methyl<strong>[498-63-5]prolinol</strong> (3.0 g; 0.026 mol) was mixed with 5.6 g (0.026 mol) of tridecanoic acid, and a catalytic amount of p-toluenesulfonic acid was added thereto. The reaction mixture was azeotripically dehydrated in benzene for 3 hours. A saturated aqueous solution of sodium bicarbonate was added to the reaction mixture, and the mixture was extracted with benzene. The benzene extract was washed successively with water and a saturated sodium chloride aqueous solution, and dried over sodium sulfate. The benzene was removed by distillation, and the residue was purified by column chromatography to obtain 6.1 g (yield: 39percent from <strong>[498-63-5]prolinol</strong>) of a <strong>[498-63-5]prolinol</strong> ester of formula (II) wherein R3 = CH3 and R4 = -(CH2)11CH3.

Reference： [1]Patent: US5059628,1991,A
[2]Patent: EP309624,1989,A1

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

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[ 638-53-9 ]

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Response
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P378
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 638-53-9 ] {[proInfo.proName]}

Quality Control of [ 638-53-9 ]

Related Doc. of [ 638-53-9 ]

Product Details of [ 638-53-9 ]

Calculated chemistry of [ 638-53-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 638-53-9 ]

Application In Synthesis of [ 638-53-9 ]

[ 638-53-9 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 638-53-9 ]

Aliphatic Chain Hydrocarbons

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 638-53-9 ]