2-chloropyrimidine-5-carboxylic acid - CAS 374068-01-6

Name: 2-chloropyrimidine-5-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023276
Product Name:	2-chloropyrimidine-5-carboxylic acid
CAS:	374068-01-6
Synonyms:	2-chloro-5-pyrimidinecarboxylic acid; 2-chloropyrimidine-5-carboxylic acid

Technical Data

IUPAC Name:	2-chloropyrimidine-5-carboxylic acid
Description:	2-chloropyrimidine-5-carboxylic acid (CAS# 374068-01-6) is a compound involved in the synthesis of novel (6-aminopyridin-3-yl)(4-(pyridin-2-yl)piperazin-1-yl) methanone derivatives as TRPV4 antagonists for the treatment of pain.
Molecular Weight:	158.54
Molecular Formula:	C5H3ClN2O2
Canonical SMILES:	C1=C(C=NC(=N1)Cl)C(=O)O
InChI:	InChI=1S/C5H3ClN2O2/c6-5-7-1-3(2-8-5)4(9)10/h1-2H,(H,9,10)
InChI Key:	DUCXUPKLVVSJKA-UHFFFAOYSA-N
Boiling Point:	411.407 °C at 760 mmHg
Purity:	97.0 %
Density:	1.58 g/cm³
MDL:	MFCD06739036
LogP:	0.82820

GHS Hazard Statement:	H302 (33.33%): 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

Publication Number	Title	Priority Date
CN-113512004-A	Synthetic method of 2-fluoro-5-trifluoromethylpyrimidine	20210722
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Complexity:	134
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.9883050
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	157.9883050
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7