Methyl 6-(Bromomethyl)nicotinate - CAS 131803-48-0

Catalog:	BB007497
Product Name:	Methyl 6-(Bromomethyl)nicotinate
CAS:	131803-48-0
Synonyms:	6-(bromomethyl)-3-pyridinecarboxylic acid methyl ester; methyl 6-(bromomethyl)pyridine-3-carboxylate

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Computed Properties

IUPAC Name:	methyl 6-(bromomethyl)pyridine-3-carboxylate
Description:	Methyl 6-(Bromomethyl)nicotinate (CAS# 131803-48-0) is a useful research chemical.
Molecular Weight:	230.06
Molecular Formula:	C8H8BrNO2
Canonical SMILES:	COC(=O)C1=CN=C(C=C1)CBr
InChI:	InChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChI Key:	IRQSKJQDKUAART-UHFFFAOYSA-N
Purity:	≥ 98 %
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD10566280
LogP:	1.76310

Publication Number	Title	Priority Date
CN-111978257-A	Synthesis method of aldehyde group and carboxyl group-containing 1-methyl arene-1H-imidazole series compounds	20200826
CN-111848629-A	mTOR/HDAC dual inhibitor and application thereof	20200715
CN-111848629-B	mTOR/HDAC dual inhibitor and application thereof	20200715
KR-20200138086-A	1,3,4-Oxadiazole Derivative Compounds as Histone Deacetylase 6 Inhibitor, and the Pharmaceutical Composition Comprising the same	20190531
KR-20200138087-A	1,3,4-Oxadiazole homophthalimide Derivative Compounds as Histone Deacetylase 6 Inhibitor, and the Pharmaceutical Composition Comprising the same	20190531

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GHS Hazard Statement:	H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.97384
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.97384
Rotatable Bond Count:	3
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3