2-phosphonobutane-1,2,4-tricarboxylic acid

• ChemBase ID: 68753
• Molecular Formular: C7H11O9P
• Molecular Mass: 270.130601
• Monoisotopic Mass: 270.01406856
• SMILES: C(C(CCC(=O)O)(C(=O)O)P(=O)(O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(P(=O)(O)O)(C(=O)O)CC(=O)O
• InChI: InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)
• InChIKey: SZHQPBJEOCHCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phosphonobutane-1,2,4-tricarboxylic acid
• IUPAC Traditional name: 2-phosphonobutane-1,2,4-tricarboxylic acid
• Synonyms: 2-Phosphonobutane-1,2,4-tricarboxylic acid; PBTC; 2-Phosphono butane-1,2,4-tricarboxylic acid

Database IDs

• CAS Number: 37971-63-1; 37971-36-1
• PubChem SID: 162034483
• PubChem CID: 61973

CALCULATED PROPERTIES

• Acid pKa: 1.5137368
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -7.768778
• LogD (pH = 7.4): -12.660374
• Log P: -1.7980016
• Molar Refractivity: 49.667 cm^3
• Polarizability: 20.106709 Å^3
• Polar Surface Area: 169.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%