[ CAS No. 626-05-1 ] {[proInfo.proName]}

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

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2D 3D

Structure of 626-05-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 626-05-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 626-05-1 ]

SDS Specification

Alternatived Products of [ 626-05-1 ]

Product Details of [ 626-05-1 ]

CAS No. :	626-05-1	MDL No. :	MFCD00006223
Formula :	C₅H₃Br₂N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEYDZHNIIMENOB-UHFFFAOYSA-N
M.W :	236.89	Pubchem ID :	12274
Synonyms :

Calculated chemistry of [ 626-05-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.64
TPSA :	12.89 ?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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0483 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.349 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0435 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 626-05-1 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H300-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 626-05-1 ]

* 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 [ 626-05-1 ]
Downstream synthetic route of [ 626-05-1 ]

[ 626-05-1 ] Synthesis Path-Upstream 1~6

1
[ 626-05-1 ]
[ 83621-01-6 ]

Reference： [1] Journal of the Chemical Society. Perkin Transactions 1, 2002, vol. 2, # 1, p. 58 - 68
[2] Synlett, 2001, # 6, p. 765 - 768
[3] Patent: EP1591443, 2005, A1,

2
[ 626-05-1 ]
[ 5188-07-8 ]
[ 74134-42-2 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 8, p. 1839 - 1845
[2] Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 11, p. 1009 - 1020
[3] Patent: US2006/211720, 2006, A1, . Location in patent: Page/Page column 77
[4] Patent: WO2004/814, 2003, A1, . Location in patent: Page 51

3
[ 626-05-1 ]
[ 624-92-0 ]
[ 74134-42-2 ]

Reference： [1] Tetrahedron, 2000, vol. 56, # 10, p. 1349 - 1360
[2] Chemistry - A European Journal, 2010, vol. 16, # 41, p. 12425 - 12433

4
[ 626-05-1 ]
[ 74134-42-2 ]

Reference： [1] Tetrahedron, 1985, vol. 41, # 7, p. 1373 - 1384

5
[ 626-05-1 ]
[ 74-93-1 ]
[ 74134-42-2 ]

Reference： [1] Tetrahedron Letters, 1983, vol. 24, # 31, p. 3243 - 3246

6
[ 626-05-1 ]
[ 75-18-3 ]
[ 58819-71-9 ]
[ 74134-42-2 ]

Reference： [1] Journal of Organometallic Chemistry, 1980, vol. 186, # 2, p. 147 - 153

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Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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