(2-amino-3-hydroxypropoxy)phosphonic acid

• ChemBase ID: 111112
• Molecular Formular: C3H10NO5P
• Molecular Mass: 171.088961
• Monoisotopic Mass: 171.02965906
• SMILES: NC(CO)COP(=O)(O)O
• Canonical SMILES: OCC(COP(=O)(O)O)N
• InChI: InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)
• InChIKey: WDWYJNPKBKWDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-3-hydroxypropoxy)phosphonic acid
• IUPAC Traditional name: C2H8NO4P
• Synonyms: o-PHOSPHOETHANOLAMINE

Database IDs

• CAS Number: 65929-04-6
• PubChem SID: 162096062
• PubChem CID: 3323167

CALCULATED PROPERTIES

• Acid pKa: 1.5299445
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.1153936
• LogD (pH = 7.4): -3.9697886
• Log P: -3.0816271
• Molar Refractivity: 33.0465 cm^3
• Polarizability: 13.631341 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245°C