Methyl (E)-3,4-Dimethoxycinnamate - CAS 30461-77-9

Catalog:	BB056487
Product Name:	Methyl (E)-3,4-Dimethoxycinnamate
CAS:	30461-77-9
Synonyms:	(E)-3,4-Dimethoxycinnamic Acid Methyl Ester; (E)-Methyl 3-(3,4-Dimethoxyphenyl)acrylate; 3-(3,4-Dimethoxyphenyl)-methyl Ester-2-propenoic Acid; (E)- 3,4-Dimethoxy-methyl Ester Cinnamic Acid; Methyl trans-3,4-Dimethoxycinnamate

Technical Data

Related CAS:	5396-64-5
IUPAC Name:	methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Description:	Methyl (E)-3,4-Dimethoxycinnamate is an intermediate in the synthesis of Abamine (A107200) which is an inhibitor of 9-Cis-Epoxycarotenoid dioxygenase (NCED), the key regulatory enzyme in the plant hormone abscisic acid (ABA) biosynthesis pathway.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	COC1=C(C=C(C=C1)C=CC(=O)OC)OC
InChI:	InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+
InChI Key:	JXRYDOZRPYFBKO-FNORWQNLSA-N
Solubility:	EtOAc, DCM
Appearance:	Light Yellow Solid
Storage:	4°C
References:	Kitahata, N., et al. Bioorg. Med. Chem., 14, 5555 (2006); Han, S., et al. Bioorg. Med. Chem. Lett., 14, 3033 (2004).

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	5
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2