(1-aminopropyl)phosphonic acid

• ChemBase ID: 138901
• Molecular Formular: C3H10NO3P
• Molecular Mass: 139.090161
• Monoisotopic Mass: 139.03982982
• SMILES: CCC(N)P(=O)(O)O
• Canonical SMILES: CCC(P(=O)(O)O)N
• InChI: InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)
• InChIKey: DELJNDWGTWHHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-aminopropyl)phosphonic acid
• IUPAC Traditional name: 1-aminopropylphosphonic acid
• Synonyms: (1-Aminopropyl)phosphonic acid; (1-氨丙基)膦酸

Database IDs

• CAS Number: 14047-23-5
• MDL Number: MFCD00015404
• PubChem SID: 162233152
• PubChem CID: 178368

CALCULATED PROPERTIES

• Acid pKa: -0.24213813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1470904
• LogD (pH = 7.4): -2.7179682
• Log P: -2.131822
• Molar Refractivity: 29.7132 cm^3
• Polarizability: 12.118418 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3H10NO3P