[amino(phosphono)methyl]phosphonic acid

• ChemBase ID: 113130
• Molecular Formular: CH7NO6P2
• Molecular Mass: 191.016902
• Monoisotopic Mass: 190.97486021
• SMILES: C(P(=O)(O)O)(P(=O)(O)O)N
• Canonical SMILES: NC(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/CH7NO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,2H2,(H2,3,4,5)(H2,6,7,8)
• InChIKey: FRCICXIVPRNPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(phosphono)methyl]phosphonic acid
• IUPAC Traditional name: amino(phosphono)methylphosphonic acid
• Synonyms: (Amino-phosphono-methyl)-phosphonic acid

Database IDs

• CAS Number: 29712-28-5
• MDL Number: MFCD00617114
• PubChem SID: 162098318
• PubChem CID: 34669

CALCULATED PROPERTIES

• Acid pKa: -0.74838185
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.547522
• LogD (pH = 7.4): -6.718063
• Log P: -3.5428152
• Molar Refractivity: 31.3804 cm^3
• Polarizability: 13.164313 Å^3
• Polar Surface Area: 141.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -3.675

Product Information

• Purity: 95+%