2-(Chloromethyl)-4-methylquinazoline - CAS 109113-72-6

Name: 2-(Chloromethyl)-4-methylquinazoline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB002380
Product Name:	2-(Chloromethyl)-4-methylquinazoline
CAS:	109113-72-6
Synonyms:	2-(Chloromethyl)-4-methylquinazoline; Linagliptin Impurity 44; NSC 48971; Linagliptin 2-Chloromethyl Impurity

Technical Data

IUPAC Name:	2-(chloromethyl)-4-methylquinazoline
Description:	2-(Chloromethyl)-4-methylquinazoline is an impurity of Linagliptin. Linagliptin is an inhibitor of dipeptidyl peptidase-4 (DPP-4) that is a medication used to treat type 2 diabetes in conjunction with exercise and diet.
Molecular Weight:	192.65
Molecular Formula:	C10H9ClN2
Canonical SMILES:	CC1=NC(=NC2=CC=CC=C12)CCl
InChI:	InChI=1S/C10H9ClN2/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-5H,6H2,1H3
InChI Key:	UHCUBOJGMLASBY-UHFFFAOYSA-N
Boiling Point:	240.0±32.0 °C at 760 mmHg
Melting Point:	61-63°C
Purity:	0.98
Density:	1.3±0.1 g/cm3
Solubility:	Soluble in Chloroform (Slightly) and Methanol (Slightly)
Appearance:	White to Pale Yellow Solid
Storage:	Store at -20°C
MDL:	MFCD09807547
LogP:	2.67700

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P261, P264, P270, P272, P273, P280, P281, P301+P312, P302+P352, P305+P351+P338, P308+P313, P310, P321, P330, P333+P313, P363, P391, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-112961155-A	Preparation method of linagliptin	20210316
CN-112552299-A	Preparation method of linagliptin for treating type II diabetes	20201225
CN-112679500-A	Preparation method of intermediate of hypoglycemic drug linagliptin	20201225
CN-112592320-A	Related substance of linagliptin intermediate and synthesis method thereof	20201222
CN-111187223-A	Synthetic method of linagliptin intermediate 2-chloromethyl-4-methyl quinazoline	20200309

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	192.0454260
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.0454260
Rotatable Bond Count:	1
Topological Polar Surface Area:	25.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9