1-(Boc-amino)pyrrole - CAS 937046-95-2

Catalog:	BB041038
Product Name:	1-(Boc-amino)pyrrole
CAS:	937046-95-2
Synonyms:	N-(1-pyrrolyl)carbamic acid tert-butyl ester; tert-butyl N-pyrrol-1-ylcarbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-pyrrol-1-ylcarbamate
Description:	1-(Boc-amino)pyrrole (CAS# 937046-95-2) is a useful research chemical.
Molecular Weight:	182.22
Molecular Formula:	C9H14N2O2
Canonical SMILES:	CC(C)(C)OC(=O)NN1C=CC=C1
InChI:	InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)10-11-6-4-5-7-11/h4-7H,1-3H3,(H,10,12)
InChI Key:	JDOTVVAIWOCYFL-UHFFFAOYSA-N
Density:	1.066 g/cm³
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD09863891
LogP:	2.03970

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
TW-202035413-A	Process for preparing rogaratinib 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

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.105527694
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	182.105527694
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7