3,6-Dichloro-2-methylaniline - CAS 62077-26-3

Catalog:	BB066501
Product Name:	3,6-Dichloro-2-methylaniline
CAS:	62077-26-3
Synonyms:	3,6-Dichloro-2-methylbenzenamine

Technical Data

IUPAC Name:	3,6-dichloro-2-methylaniline
Description:	3,6-Dichloro-2-methylaniline is an intermediate in the synthesis of 5-Chloro-dasatinib (C364925), an impurity of Dasatinib (D193600), which is a new, oral, small-molecule Tyrosine Kinase Inhibitor (TKI) for the treatment of CML. It is also an Antineoplastic. It is a COVID19-related research product.
Molecular Weight:	176.04
Molecular Formula:	C7H7Cl2N
Canonical SMILES:	CC1=C(C=CC(=C1N)Cl)Cl
InChI:	InChI=1S/C7H7Cl2N/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,10H2,1H3
InChI Key:	ZAQGLDMWELFZPL-UHFFFAOYSA-N
Solubility:	DCM
Appearance:	Yellow solid
References:	Lombardo, L.J., et al: J. Med. Chem., 47, 6658 (2004), Shah, N. P., et al. Science, 305, 399 (2004), O'Hare, T., et al. Curr. Opin. Genet. Dev., 16, 92 (2006),.

Complexity:	118
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.9955546
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	174.9955546
Rotatable Bond Count:	0
Topological Polar Surface Area:	26Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9