1-(Boc-amino)-2-pyrrolecarbonitrile - CAS 937046-96-3

Name: 1-(Boc-amino)-2-pyrrolecarbonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB041039
Product Name:	1-(Boc-amino)-2-pyrrolecarbonitrile
CAS:	937046-96-3
Synonyms:	N-(2-cyano-1-pyrrolyl)carbamic acid tert-butyl ester; tert-butyl N-(2-cyanopyrrol-1-yl)carbamate

Technical Data

IUPAC Name:	tert-butyl N-(2-cyanopyrrol-1-yl)carbamate
Description:	1-(Boc-amino)-2-pyrrolecarbonitrile (CAS# 937046-96-3) is a useful research chemical.
Molecular Weight:	207.23
Molecular Formula:	C10H13N3O2
Canonical SMILES:	CC(C)(C)OC(=O)NN1C=CC=C1C#N
InChI:	InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)12-13-6-4-5-8(13)7-11/h4-6H,1-3H3,(H,12,14)
InChI Key:	SXUSNFHKHIJDRN-UHFFFAOYSA-N
Appearance:	White to yellow solid
Storage:	Inert atmosphere, Room Temperature
MDL:	MFCD12068393
LogP:	1.91138

Publication Number	Title	Priority Date
WO-2020253458-A1	Cdk kinase inhibitor	20190618
WO-2020156982-A1	The monohydrate of rogaratinib hydrochloride and solid states thereof	20190131
CN-113382997-A	Monohydrate of hydrochloric acid Rogatinib and solid state thereof	20190131
KR-20210119994-A	The monohydrate of rogaratinib hydrochloride and its solid state	20190131
CN-110627796-A	Nitrogenous heterocyclic derivative and application thereof in medicine	20180621

Complexity:	287
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.100776666
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	207.100776666
Rotatable Bond Count:	3
Topological Polar Surface Area:	67
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3