Dabigatran Impurity 46 - CAS 41263-74-5

Name: Dabigatran Impurity 46
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-(methylamino)-3-nitrobenzoic acid
Description:	Dabigatran Impurity 46 is an impurity of Dabigatran, an anticoagulant used to treat and prevent blood clots and to prevent stroke in people with atrial fibrillation.
Molecular Weight:	196.16
Molecular Formula:	C8H8N2O4
Canonical SMILES:	CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChI Key:	KSMLIIWEQBYUKA-UHFFFAOYSA-N
Boiling Point:	393.7±37.0 °C at 760 mmHg
Melting Point:	>300°C
Purity:	98%
Density:	1.5±0.1 g/cm3
Solubility:	Soluble in DMSO and Methanol
Appearance:	Yellow Solid
Storage:	Store at -20°C
MDL:	MFCD00464322
LogP:	1.93090

GHS Hazard Statement:	H319 (90.91%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-108373466-A	A kind of preparation method of dabigatran etcxilate	20180416
CN-108373466-B	Preparation method of dabigatran etexilate	20180416
TW-201825476-A	Heteroaryl inhibitor of PAD4	20160223
CN-105753840-A	Method for synthesizing dabigatran etexilate intermediate	20151230
AU-2016264958-A1	Benzoimidazole derivatives as PAD4 inhibitors	20150521

Complexity:	238
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.04840674
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	196.04840674
Rotatable Bond Count:	2
Topological Polar Surface Area:	95.2 ?²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9