2-Chloropyrimidine-5-boronic Acid - CAS 1003845-06-4

Catalog:	BB000209
Product Name:	2-Chloropyrimidine-5-boronic Acid
CAS:	1003845-06-4
Synonyms:	(2-chloro-5-pyrimidinyl)boronic acid; (2-chloropyrimidin-5-yl)boronic acid

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Computed Properties

IUPAC Name:	(2-chloropyrimidin-5-yl)boronic acid
Description:	2-Chloropyrimidine-5-boronic Acid (CAS# 1003845-06-4) is a useful research chemical.
Molecular Weight:	158.35
Molecular Formula:	C4H4ClN2O2B
Canonical SMILES:	B(C1=CN=C(N=C1)Cl)(O)O
InChI:	InChI=1S/C4H4BClN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChI Key:	YTCIHPTZKKWKKC-UHFFFAOYSA-N
Boiling Point:	425.36 °C at 760 mmHg
Density:	1.522 g/cm³
Appearance:	Powder
Storage:	Keep in dark place, Inert atmosphere, 2-8 °C
MDL:	MFCD08063113
LogP:	-1.19020

Publication Number	Title	Priority Date
US-2016016937-A1	Novel substituted pyrimidine compounds	20140716
WO-2015150555-A1	Macrocylic pyrimidine derivatives	20140403
WO-2015150557-A1	Macrocylic pyridine derivatives	20140403
WO-2015086496-A1	Triazolopyridine derivatives as modulators of tnf activity	20131209
WO-2015086501-A1	Imidazopyridazine derivatives as modulators of tnf activity	20131209

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	107
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.0054352
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	158.0054352
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0