4-(2,3-Dimethoxyphenyl)butanoic Acid - CAS 64400-76-6

Catalog:	BB067306
Product Name:	4-(2,3-Dimethoxyphenyl)butanoic Acid
CAS:	64400-76-6
Synonyms:	2,3-Dimethoxybenzenebutanoic Acid; 4-(2,3-Dimethoxyphenyl)butyric Acid; 2,3-Dimethoxy-benzlybutyric Acid; 4-(2,3-Dimethoxyphenyl)butanoic Acid; NSC 171629

Technical Data

IUPAC Name:	4-(2,3-dimethoxyphenyl)butanoic acid
Description:	4-(2,3-Dimethoxyphenyl)butanoic Acid is a phenylalkylcarboxylic acid used in the synthesis of octahydrobenzoisoquinoline derivatives for use as dopamine receptor modulators.
Molecular Weight:	224.25
Molecular Formula:	C12H16O4
Canonical SMILES:	COC1=CC=CC(=C1OC)CCCC(=O)O
InChI:	InChI=1S/C12H16O4/c1-15-10-7-3-5-9(12(10)16-2)6-4-8-11(13)14/h3,5,7H,4,6,8H2,1-2H3,(H,13,14)
InChI Key:	FRSUGDIFUQSGOL-UHFFFAOYSA-N
References:	Brewster, W., et al. J. Med. Chem., 33, 1756 (1990), Pollock, N., et al. J. Biol. Chem., 267, 17780 (1992), Sit, S., et al. Bioorg. Med. Chem., 12, 715 (2004),.

Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.10485899
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.10485899
Rotatable Bond Count:	6
Topological Polar Surface Area:	55.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2