3-(2-Chloropropionyl)amino-4-methyl-2-methoxycarbonylthiophene - CAS 23964-56-9

Catalog:	BB055585
Product Name:	3-(2-Chloropropionyl)amino-4-methyl-2-methoxycarbonylthiophene
CAS:	23964-56-9
Synonyms:	Methyl 3-(2-chloropropanoylamino)-4-methyl-2-thiophenecarboxylate

Technical Data

IUPAC Name:	methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate
Description:	3-(2-Chloropropionyl)amino-4-methyl-2-methoxycarbonylthiophene is an intermediate in the synthesis of Articaine-d7 Hydrochloride which is the labelled form of Articaine Hydrochloride (A777905). Articaine Hydrochloride is the Hydrochloride Salt of Articaine (A777900). Articaine is an amide based short-acting local anesthetic use for regional anaesthesia in day-case settings such arthroscopy, hand, food surgery and in dentistry.
Molecular Weight:	261.73
Molecular Formula:	C10H12ClNO3S
Canonical SMILES:	CC1=CSC(=C1NC(=O)C(C)Cl)C(=O)OC
InChI:	InChI=1S/C10H12ClNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13)
InChI Key:	SPKRZDZVDTWKDM-UHFFFAOYSA-N
Solubility:	Dichloromethane, Dimethylsulfoxide, Methanol
Appearance:	White Solid
References:	Malamed, S.F., et al. J. Am. Dent. Assoc., 132, 177 (2001); Luan, F., et al. Bioorg. Med. Chem., 21, 1870 (2013).

Complexity:	287
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	261.0226421
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	261.0226421
Rotatable Bond Count:	4
Topological Polar Surface Area:	83.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9