Methyl 3-Bromo-4-(cyanomethyl)benzoate - CAS 1069114-89-1

Catalog:	BB001944
Product Name:	Methyl 3-Bromo-4-(cyanomethyl)benzoate
CAS:	1069114-89-1
Synonyms:	3-bromo-4-(cyanomethyl)benzoic acid methyl ester; methyl 3-bromo-4-(cyanomethyl)benzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-bromo-4-(cyanomethyl)benzoate
Description:	Methyl 3-Bromo-4-(cyanomethyl)benzoate (CAS# 1069114-89-1 ) is a useful research chemical.
Molecular Weight:	254.08
Molecular Formula:	C10H8BrNO2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)CC#N)Br
InChI:	InChI=1S/C10H8BrNO2/c1-14-10(13)8-3-2-7(4-5-12)9(11)6-8/h2-3,6H,4H2,1H3
InChI Key:	ZXLHEWBQVCVVAQ-UHFFFAOYSA-N
LogP:	2.30178

Publication Number	Title	Priority Date
EP-3426243-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
US-2019071431-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
WO-2017156165-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
US-10954220-B2	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
EP-3426243-B1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309

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Complexity:	258
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	252.97384
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	252.97384
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1