2-Amino-4-(4-methylphenyl)-1H-pyrrole-3-carbonitrile - CAS 120450-05-7

Catalog:	BB074571
Product Name:	2-Amino-4-(4-methylphenyl)-1H-pyrrole-3-carbonitrile
CAS:	120450-05-7
Synonyms:	2-Amino-4-(p-tolyl)-1H-pyrrole-3-carbonitrile; 2-amino-4-(4-methylphenyl)-1H-pyrrole-3-carbonitrile; 2-amino-4-p-tolyl-1H-pyrrole-3-carbonitrile

Technical Data

IUPAC Name:	2-amino-4-(4-methylphenyl)-1H-pyrrole-3-carbonitrile
Description:	Intermediate in the preparation of azaheteroarylacrylamide derivatives for use as kinase inhibitors.
Molecular Weight:	197.24
Molecular Formula:	C12H11N3
Canonical SMILES:	CC1=CC=C(C=C1)C2=CNC(=C2C#N)N
InChI:	InChI=1S/C12H11N3/c1-8-2-4-9(5-3-8)11-7-15-12(14)10(11)6-13/h2-5,7,15H,14H2,1H3
InChI Key:	HWOHHBHQMXCJJK-UHFFFAOYSA-N
Melting Point:	>177°C (dec.)
Solubility:	Acetonitrile (Slightly), Methanol (Slightly)
Appearance:	Light Grey Solid
Storage:	-20°C

Complexity:	259
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.095297364
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	197.095297364
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6