2-hydroxybutane-1,2,4-tricarboxylic acid

• ChemBase ID: 127713
• Molecular Formular: C7H10O7
• Molecular Mass: 206.1501
• Monoisotopic Mass: 206.04265266
• SMILES: O=C(O)CC(O)(C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)(CC(=O)O)O
• InChI: InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: XKJVEVRQMLKSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybutane-1,2,4-tricarboxylic acid
• IUPAC Traditional name: homocitric acid
• Synonyms: Homocitric acid; Homocitrate; Homocitric acid

Database IDs

• CAS Number: 3562-74-1
• PubChem SID: 162222031
• PubChem CID: 28371
• Chemspider ID: 26392
• Wikipedia Title: Homocitric_acid

CALCULATED PROPERTIES

• Acid pKa: 3.086704
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.4406986
• LogD (pH = 7.4): -9.87728
• Log P: -1.0340263
• Molar Refractivity: 40.3789 cm^3
• Polarizability: 16.252544 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless solid