2-Heptyl Chloroformate - CAS 290819-03-3

Catalog:	BB064323
Product Name:	2-Heptyl Chloroformate
CAS:	290819-03-3
Synonyms:	Carbonochloridic Acid 1-Methylhexyl Ester; Heptan-2-yl Carbonochloridate

Technical Data

IUPAC Name:	heptan-2-yl carbonochloridate
Description:	2-Heptyl Chloroformate is a potential impurity in the synthesis of Dabigatran Etexilate Mesylate (D100150); a nonpeptide and direct thrombin inhibitor. Antithrombotic.
Molecular Weight:	178.66
Molecular Formula:	C8H15ClO2
Canonical SMILES:	CCCCCC(C)OC(=O)Cl
InChI:	InChI=1S/C8H15ClO2/c1-3-4-5-6-7(2)11-8(9)10/h7H,3-6H2,1-2H3
InChI Key:	NAPYPXWLUOEKEO-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Colorless to Pale Yellow Oil
Storage:	4°C, Hygroscopic
References:	Zheng, Y., et al. Org. Process Res. Dev., 18, 744 (2014); Hauel, N., et al. J. Med. Chem., 45, 1757 (2002); Mungall, D., et al. Curr. Opin. Invest. Drugs, 3, 095 (2002); Stangier, J., et al. J. Clin. Pharmacol., 45, 555 (2005).

Complexity:	115
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.0760574
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	178.0760574
Rotatable Bond Count:	6
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9