4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid - CAS 641569-94-0

Name: 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB032382
Product Name:	4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
CAS:	641569-94-0
Synonyms:	4-Methyl-3-((4-(3-pyridyl)pyrimidin-2-yl)amino)benzoic acid; Nilotinib Hydrochloride Monohydrate Impurity D; Nilotinib Impurity D

Technical Data

IUPAC Name:	4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
Description:	4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid is an intermediate of Nilotinib, which is a Bcr-Abl inhibitor used to treat chronic myelogenous leukemia (CML).
Molecular Weight:	306.32
Molecular Formula:	C17H14N4O2
Canonical SMILES:	CC1=C(C=C(C=C1)C(=O)O)NC2=NC=CC(=N2)C3=CN=CC=C3
InChI:	InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChI Key:	LDLZPHLSVKGFSC-UHFFFAOYSA-N
Boiling Point:	587.9±60.0 °C at 760 mmHg
Melting Point:	>257 °C (dec.)
Purity:	≥98%
Density:	1.336±0.06 g/cm3
Solubility:	Soluble in DMSO (Slightly), Methanol (Slightly, Heated)
Appearance:	Pale beige solid
Storage:	Store at 2-8 °C, under inert gas (nitrogen or Argon)
MDL:	MFCD11521324
LogP:	3.36180

GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-111329863-A	Use of a composition containing a heterocyclic compound for the preparation of a medicament for the treatment of leukemia	20200304
US-2021115038-A1	Malic enzyme inhibitors	20191017
WO-2021074898-A1	Malic enzyme inhibitors	20191017
WO-2021074138-A1	Synthesis of 6-methyl-n1-(4-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine	20191014
CN-110078708-B	Smo/Bcr-Abl dual-targeting inhibitor and synthetic method and application thereof	20190508

Complexity:	406
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	306.11167570
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	306.11167570
Rotatable Bond Count:	4
Topological Polar Surface Area:	88 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6