4-phosphonobutanoic acid

• ChemBase ID: 75002
• Molecular Formular: C4H9O5P
• Molecular Mass: 168.085021
• Monoisotopic Mass: 168.01876002
• SMILES: P(=O)(O)(O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCP(=O)(O)O
• InChI: InChI=1S/C4H9O5P/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H2,7,8,9)
• InChIKey: UYRFPODVSLYSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phosphonobutanoic acid
• IUPAC Traditional name: butanoic acid, 4-phosphono-
• Synonyms: 4-Phosphonobutanoic acid

Database IDs

• CAS Number: 4378-43-2
• MDL Number: MFCD00041414
• PubChem SID: 162039920
• PubChem CID: 2773805

CALCULATED PROPERTIES

• Acid pKa: 1.809042
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5114894
• LogD (pH = 7.4): -6.3442335
• Log P: -1.188939
• Molar Refractivity: 32.8408 cm^3
• Polarizability: 13.164197 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true