4-Chloropyrrole-2-carboxylic Acid - CAS 27746-03-8

Catalog:	BB019662
Product Name:	4-Chloropyrrole-2-carboxylic Acid
CAS:	27746-03-8
Synonyms:	4-chloro-1H-pyrrole-2-carboxylic acid; 4-chloro-1H-pyrrole-2-carboxylic acid

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Computed Properties

IUPAC Name:	4-chloro-1H-pyrrole-2-carboxylic acid
Description:	4-Chloropyrrole-2-carboxylic Acid (CAS# 27746-03-8) is a useful research chemical.
Molecular Weight:	145.54
Molecular Formula:	C5H4ClNO2
Canonical SMILES:	C1=C(NC=C1Cl)C(=O)O
InChI:	InChI=1S/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChI Key:	YOTWVAYGATYZPA-UHFFFAOYSA-N
Boiling Point:	361.9 °C at 760 mmHg
Appearance:	Solid
LogP:	1.36630

Publication Number	Title	Priority Date
BR-112019019740-A2	substituted heterocyclic compounds as allosteric modulators of group II metabotropic glutamate receptors	20170512
US-2020131172-A1	Dynamin-1-like protein inhibitors	20170426
WO-2018200674-A1	Dynamin-1-like protein inhibitors	20170426
EP-3041844-A1	Branimycin derivatives and their use for the treatment of bacterial infectious diseases	20130902
US-2016297830-A1	Novel compounds useful for the treatment of bacterial infectious diseases	20130902

PMID	Publication Date	Title	Journal
20598892	20100715	Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase	Bioorganic & medicinal chemistry

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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:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.9930561
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	144.9930561
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2