4-(4-Hydroxy-1-butynyl)benzoic Acid Methyl Ester - CAS 123910-86-1

Catalog:	BB064043
Product Name:	4-(4-Hydroxy-1-butynyl)benzoic Acid Methyl Ester
CAS:	123910-86-1
Synonyms:	4-(4-Hydroxy-1-butyn-1-yl)-benzoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 4-(4-hydroxybut-1-ynyl)benzoate
Description:	A reactant used in organic synthesis. Can be used in the preparation of mitochondrial complex 1 inhibitor as potential cardiac PET tracer and antifolate drugs.
Molecular Weight:	204.22
Molecular Formula:	C12H12O3
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)C#CCCO
InChI:	InChI=1S/C12H12O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-8,13H,3,9H2,1H3
InChI Key:	FCRMPVNWMHHKSE-UHFFFAOYSA-N
Melting Point:	90-93°C
Solubility:	Chloroform (Slightly), Dichloromethane (Slightly), Methanol (Slightly)
Appearance:	Off-White to Dark Yellow Solid
Storage:	Amber Vial, Refrigerator
References:	Radeke, H. et al. J. Med. Chem., 50, 4304 (2007); Gangjee, A. et al. J. Med. Chem., 47, 6893 (2004).

Complexity:	263
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.078644241
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3