Monoisopropyl Phthalate - CAS 35118-50-4

Catalog:	BB059022
Product Name:	Monoisopropyl Phthalate
CAS:	35118-50-4
Synonyms:	1,2-Benzenedicarboxylic Acid 1-(1-Methylethyl) Ester; 1,2-Benzenedicarboxylic Acid Mono(1-methylethyl) Ester; Phthalic Acid Isopropyl Ester; Isopropyl Hydrogen o-Phthalate; Phthalic Acid Monoisopropyl Ester; o-(Isopropoxycarbonyl)benzoic Acid

Technical Data

IUPAC Name:	2-propan-2-yloxycarbonylbenzoic acid
Description:	Monoisopropyl Phthalate, is shown to have anti-estrogenic activities at higher than 10-4 M. It can also be used for the preparation of SB-462795, a cathepsin K inhibitor.
Molecular Weight:	208.21
Molecular Formula:	C11H12O4
Canonical SMILES:	CC(C)OC(=O)C1=CC=CC=C1C(=O)O
InChI:	InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
InChI Key:	CXJOEMLCEGZVPL-UHFFFAOYSA-N
Melting Point:	>75°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	4°C
References:	Okubo, T., et al. Bio. Pharmace. Bulletin, 26 (8), 1219 (2003); Wang, H., et al. Org. Process Res. Deve., 12, 226 (2008).

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.07355886
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	208.07355886
Rotatable Bond Count:	4
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7