4-(4-Oxobutyl)benzoic Acid Methyl Ester - CAS 106200-41-3

Catalog:	BB075764
Product Name:	4-(4-Oxobutyl)benzoic Acid Methyl Ester
CAS:	106200-41-3
Synonyms:	Methyl 4-(4-Oxobutyl)benzoate

Technical Data

IUPAC Name:	methyl 4-(4-oxobutyl)benzoate
Description:	4-(4-Oxobutyl)benzoic Acid Methyl Ester is used as a reagent in the preparation of Pemetrexed (P219500) and furoxanoxyalkyl esters of Pemetrexed as antifolates and nitric oxide donors for use as anticancer agents.
Molecular Weight:	206.24
Molecular Formula:	C12H14O3
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)CCCC=O
InChI:	InChI=1S/C12H14O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-9H,2-4H2,1H3
InChI Key:	PKKOQVAJFXOJOA-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	Clear Colourless Oil
Storage:	4°C, Hygroscopic
References:	Zhao, D., et al. Zhongguo Yaowu Huaxue Zazhi, 18, 445 (2008); Yi, B., et al. Zhongguo Yiyao Gongye Zazhi, 37, 798 (2006); Min, T., et al. Med. Chem. Res., 18, 495 (2009).

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.094294304
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.094294304
Rotatable Bond Count:	6
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4