4-Pentynoic Acid Methyl Ester - CAS 21565-82-2

Name: 4-Pentynoic Acid Methyl Ester
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	methyl pent-4-ynoate
Description:	4-Pentynoic Acid Methyl Ester is used in the synthetic preparation of butyloxazolyl ketones which is an inhibitor of fatty acid amide hydrolase, targeting Cys269 of its cytosolic port and the kinetics of their FAAH inhibition.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	COC(=O)CCC#C
InChI:	InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h1H,4-5H2,2H3
InChI Key:	WCSNOLUUFIWIHY-UHFFFAOYSA-N
Melting Point:	No data available
Solubility:	Chloroform, Ethyl Acetate
Appearance:	Clear Colorless Oil
Storage:	4°C
References:	Otrubova, K., et al. J. Med. Chem., 57, 1079 (2014).

GHS Hazard Statement:	H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

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Complexity:	118
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.052429494
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.052429494
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6