(1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid

• ChemBase ID: 270252
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: [C@@]1([C@@H](C1)C(=O)O)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@]1(C[C@H]1C(=O)O)c1ccccc1
• InChI: InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1
• InChIKey: CPBWKVACBJABJR-GZMMTYOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid
• Synonyms: (1S,2R)-1-phenylcyclopropane-1,2-dicarboxylic acid

Database IDs

• MDL Number: MFCD17167240
• PubChem SID: 164326162
• PubChem CID: 12719778

CALCULATED PROPERTIES

• Acid pKa: 4.3665605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.051711302
• LogD (pH = 7.4): -3.2811816
• Log P: 1.4690133
• Molar Refractivity: 50.8788 cm^3
• Polarizability: 19.892069 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%