2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester - CAS 470463-38-8

Name: 2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB026205
Product Name:	2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester
CAS:	470463-38-8
Synonyms:	methyl 2-(2,2-dimethylpropanoylamino)pyridine-4-carboxylate

Technical Data

IUPAC Name:	methyl 2-(2,2-dimethylpropanoylamino)pyridine-4-carboxylate
Description:	2-(2,2-Dimethyl-propionylamino)-isonicotinic acid methyl ester (CAS# 470463-38-8) is a useful research chemical.
Molecular Weight:	236.27
Molecular Formula:	C12H16N2O3
Canonical SMILES:	CC(C)(C)C(=O)NC1=NC=CC(=C1)C(=O)OC
InChI:	InChI=1S/C12H16N2O3/c1-12(2,3)11(16)14-9-7-8(5-6-13-9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
InChI Key:	VIINVAGIQKVNOV-UHFFFAOYSA-N
Boiling Point:	412.7 °C at 760 mmHg
Density:	1.162 g/cm³
Appearance:	Light beige to beige rystalline powder
MDL:	MFCD04039862
LogP:	1.92580

Publication Number	Title	Priority Date
WO-2020138271-A1	HETEROCYCLIC DERIVATIVES AS Nav1.7 and Nav1.8 BLOCKERS	20181226
KR-20210107698-A	Heterocyclic derivatives used as Nav1.7 and Nav1.8 blockers	20181226
AU-2018289731-A1	Amide derivatives as Nav1.7 and Nav1.8 blockers	20170620
BR-112019021736-A2	amide derivatives such as nav 1.7 and nav 1.8 blockers	20170620
CA-3059687-A1	Amide derivatives as nav1.7 and nav1.8 blockers	20170620

Complexity:	297
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	236.11609238
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	236.11609238
Rotatable Bond Count:	4
Topological Polar Surface Area:	68.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5