(3-aminopropyl)(hydroxymethyl)phosphinic acid

• ChemBase ID: 190028
• Molecular Formular: C4H12NO3P
• Molecular Mass: 153.116741
• Monoisotopic Mass: 153.05547988
• SMILES: P(=O)(CO)(O)CCCN
• Canonical SMILES: NCCCP(=O)(CO)O
• InChI: InChI=1S/C4H12NO3P/c5-2-1-3-9(7,8)4-6/h6H,1-5H2,(H,7,8)
• InChIKey: ZAQYGKUMUQDMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(hydroxymethyl)phosphinic acid
• IUPAC Traditional name: 3-aminopropyl(hydroxymethyl)phosphinic acid

Database IDs

• PubChem SID: 164245938
• PubChem CID: 3574432

CALCULATED PROPERTIES

• Acid pKa: 1.3660276
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2626133
• LogD (pH = 7.4): -3.2631748
• Log P: -3.262608
• Molar Refractivity: 34.8707 cm^3
• Polarizability: 14.08927 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds