cyclopropane-1,2-dicarboxylic acid

• ChemBase ID: 255423
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: C1(C(C1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CC1C(=O)O
• InChI: InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)
• InChIKey: RLWFMZKPPHHHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropane-1,2-dicarboxylic acid
• IUPAC Traditional name: cyclopropane-1,2-dicarboxylic acid
• Synonyms: cyclopropane-1,2-dicarboxylic acid

Database IDs

• CAS Number: 1489-58-3
• MDL Number: MFCD00182375
• PubChem SID: 164311333
• PubChem CID: 136524

CALCULATED PROPERTIES

• Acid pKa: 3.4330406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5565276
• LogD (pH = 7.4): -5.47439
• Log P: -0.22080497
• Molar Refractivity: 26.2828 cm^3
• Polarizability: 10.48996 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.373

Product Information

• Purity: 95%