6-Hydroxyhexanenitrile - CAS 2453-48-7

Catalog:	BB064198
Product Name:	6-Hydroxyhexanenitrile
CAS:	2453-48-7
Synonyms:	1-Hydroxy-5-cyanopentane; Pentamethylene cyanohydrin

Technical Data

IUPAC Name:	6-hydroxyhexanenitrile
Description:	6-Hydroxyhexanenitrile is an intermediate in the synthesis of 6- Chlorohexanenitrile (C350330). 6- Chlorohexanenitrile is a reagent in the synthesis of dual histamine H1 and H2 receptor antagonists. Also used in the preparation of dual action MDR anthranilamide modulators with activity against CYP450, which can assist in tumor treatment.
Molecular Weight:	113.16
Molecular Formula:	C6H11NO
Canonical SMILES:	C(CCC#N)CCO
InChI:	InChI=1S/C6H11NO/c7-5-3-1-2-4-6-8/h8H,1-4,6H2
InChI Key:	OKBBHAGZRNKJPR-UHFFFAOYSA-N
References:	Sadek, B. et al. Molecules, 18, 14186 (2013); Labrie, P. et al. Bioorg. Med. Chem., 14, 7972 (2006).

Complexity:	81.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.084063974
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	113.084063974
Rotatable Bond Count:	4
Topological Polar Surface Area:	44Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3