Methyl 3-Bromopyridine-4-carboxylate - CAS 59786-31-1

Catalog:	BB030503
Product Name:	Methyl 3-Bromopyridine-4-carboxylate
CAS:	59786-31-1
Synonyms:	3-bromo-4-pyridinecarboxylic acid methyl ester; methyl 3-bromopyridine-4-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-bromopyridine-4-carboxylate
Description:	Methyl 3-Bromopyridine-4-carboxylate (CAS# 59786-31-1) is a useful research chemical.
Molecular Weight:	216.03
Molecular Formula:	C7H6BrNO2
Canonical SMILES:	COC(=O)C1=C(C=NC=C1)Br
InChI:	InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,1H3
InChI Key:	FASOJOLGUAUEPU-UHFFFAOYSA-N
Boiling Point:	246.7 °C at 760 mmHg
Density:	1.579 g/cm³
Appearance:	Liquid
LogP:	1.63070

Publication Number	Title	Priority Date
CN-112079826-A	Steroid synthetase inhibitor and treatment application thereof	20200917
WO-2021151062-A1	Heterocyclic compounds and uses thereof	20200124
US-2021078999-A1	Plasma kallikrein inhibitors and uses thereof	20190918
WO-2021055621-A1	Plasma kallikrein inhibitors and uses thereof	20190918
WO-2020243459-A1	Thiadiazolyl derivatives as dna polymerase theta inhibitors	20190531

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.95819
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	214.95819
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4