2-(2,3-dihydro-1H-inden-1-yl)propanedioic acid

• ChemBase ID: 240052
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(C(C(=O)O)C(=O)O)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)C(C1CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H12O4/c13-11(14)10(12(15)16)9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: HTVUUKAYJQDTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)propanedioic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)propanedioic acid
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)propanedioic acid

Database IDs

• MDL Number: MFCD00053471
• PubChem SID: 164295962
• PubChem CID: 22134322

CALCULATED PROPERTIES

• Acid pKa: 2.4933548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7867308
• LogD (pH = 7.4): -2.0705569
• Log P: 2.1269562
• Molar Refractivity: 56.0459 cm^3
• Polarizability: 21.646753 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%