[amino(phenyl)methyl]phosphonic acid

• ChemBase ID: 182253
• Molecular Formular: C7H10NO3P
• Molecular Mass: 187.132961
• Monoisotopic Mass: 187.03982982
• SMILES: P(=O)(C(c1ccccc1)N)(O)O
• Canonical SMILES: NC(P(=O)(O)O)c1ccccc1
• InChI: InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)
• InChIKey: ZKFNOUUKULVDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(phenyl)methyl]phosphonic acid
• IUPAC Traditional name: amino(phenyl)methylphosphonic acid

Database IDs

• PubChem SID: 164238163
• PubChem CID: 98449

CALCULATED PROPERTIES

• Acid pKa: -0.34194803
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0664486
• LogD (pH = 7.4): -1.7005519
• Log P: -1.0476904
• Molar Refractivity: 44.9428 cm^3
• Polarizability: 17.912561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds