trans-2-Pentenoic Acid Chloride - CAS 33698-85-0

Catalog:	BB058365
Product Name:	trans-2-Pentenoic Acid Chloride
CAS:	33698-85-0
Synonyms:	(2E)-2-Pentenoyl Chloride; (E)-2-Pentenoyl Chloride; (E)-Pent-2-enoyl Chloride; trans-2-Pentenoyl Chloride

Technical Data

IUPAC Name:	(E)-pent-2-enoyl chloride
Description:	trans-2-Pentenoic Acid Chloride is an intermediate useful in the synthesis of (1S,2R)-Tapentadol Hydrochloride (T007225), which is the (1S,2R)-isomer of Tapentadol (T007200, HCl); a novel, centrally acting oral analgesic with a dual mode of action that has demonstrated efficacy in preclinical and clinical models of pain relief.
Molecular Weight:	118.56
Molecular Formula:	C5H7ClO
Canonical SMILES:	CCC=CC(=O)Cl
InChI:	InChI=1S/C5H7ClO/c1-2-3-4-5(6)7/h3-4H,2H2,1H3/b4-3+
InChI Key:	OTTYFDRFBJPGRW-ONEGZZNKSA-N
References:	Znaleziona, J., et al. J. Pharmaceut. Biomed., 105, 10 (2015); Boxenbaum, H., et al. J. Pharm. Sci., 2, 47 (1999); Boase, S., et al. Br. J. Clin. Pharmacol., 54, 493 (2002); Armstrong, S., et al. Psychosomatics, 44, 515 (2003); Bjornsson, T., et al. Drug Metab. Dispos., 31, 815 ( 2003).

Complexity:	86.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	118.0185425
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	118.0185425
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2