(2S)-2-benzylbutanedioic acid

• ChemBase ID: 286694
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(O)[C@@H](Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
• InChIKey: GTOFKXZQQDSVFH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzylbutanedioic acid
• IUPAC Traditional name: L-benzylsuccinic acid
• Synonyms: (S)-2-Benzylsuccinic acid

Database IDs

• CAS Number: 3972-36-9
• MDL Number: MFCD00798341
• PubChem SID: 180672225
• PubChem CID: 446168

CALCULATED PROPERTIES

• Acid pKa: 4.2465076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26896077
• LogD (pH = 7.4): -2.918143
• Log P: 1.722876
• Molar Refractivity: 52.8075 cm^3
• Polarizability: 20.605478 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%