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 |
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: | 63.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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