Glutaraldehydonitrile Diethyl Acetal - CAS 1468-47-9

Catalog:	BB064461
Product Name:	Glutaraldehydonitrile Diethyl Acetal
CAS:	1468-47-9
Synonyms:	5,5-Diethoxy-pentanenitrile; 4-Cyano-butyraldehyde Diethyl Acetal; 5,5-Diethoxypentanenitrile; 5,5-Diethoxy-valeronitrile

Technical Data

IUPAC Name:	5,5-diethoxypentanenitrile
Description:	Glutaraldehydonitrile Diethyl Acetal is an intermediate in synthesizing 5-Aminopentanal Diethyl Acetal (A618945), which is used in the synthesis of (+/-)-Harmicine (H105200).
Molecular Weight:	171.24
Molecular Formula:	C9H17NO2
Canonical SMILES:	CCOC(CCCC#N)OCC
InChI:	InChI=1S/C9H17NO2/c1-3-11-9(12-4-2)7-5-6-8-10/h9H,3-7H2,1-2H3
InChI Key:	GKYHWVZHPBKFPA-UHFFFAOYSA-N
Solubility:	Chloroform, Dichloromethane, Methanol
Appearance:	Oil
References:	Van Tamelen, E., et al. Bioorganic. Chem., 5, 283 (1976); King, F., et al. J. Med. Chem., 36, 1918 (1993); Poolsup, N., et al. J. Clin. Pharm. Ther., 30, 521 (2005).

Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.125928785
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	171.125928785
Rotatable Bond Count:	7
Topological Polar Surface Area:	42.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2