(3-aminopropyl)(methyl)phosphinic acid

• ChemBase ID: 129491
• Molecular Formular: C4H12NO2P
• Molecular Mass: 137.117341
• Monoisotopic Mass: 137.06056526
• SMILES: CP(=O)(CCCN)O
• Canonical SMILES: NCCCP(=O)(O)C
• InChI: InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)
• InChIKey: NHVRIDDXGZPJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(methyl)phosphinic acid
• IUPAC Traditional name: 3-aminopropyl(methyl)phosphinic acid
• Synonyms: SKF-97,541

Database IDs

• CAS Number: 127729-35-5
• PubChem SID: 162223784
• PubChem CID: 5230
• Wikipedia Title: SKF-97,541

CALCULATED PROPERTIES

• Acid pKa: 1.9878153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1173143
• LogD (pH = 7.4): -3.117776
• Log P: -3.11724
• Molar Refractivity: 33.8311 cm^3
• Polarizability: 13.400271 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true