(1-aminoethyl)phosphonic acid

• ChemBase ID: 138969
• Molecular Formular: C2H8NO3P
• Molecular Mass: 125.063581
• Monoisotopic Mass: 125.02417975
• SMILES: CC(N)P(=O)(O)O
• Canonical SMILES: CC(P(=O)(O)O)N
• InChI: InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)
• InChIKey: UIQSKEDQPSEGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-aminoethyl)phosphonic acid
• IUPAC Traditional name: 1-aminoethylphosphonic acid
• Synonyms: 1-Aminoethylphosphonic acid; 1-氨基乙基膦酸

Database IDs

• CAS Number: 6323-97-3
• MDL Number: MFCD00008068
• PubChem SID: 162233220
• PubChem CID: 97709

CALCULATED PROPERTIES

• Acid pKa: -0.2423956
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7409933
• LogD (pH = 7.4): -3.3132977
• Log P: -2.7256532
• Molar Refractivity: 25.2444 cm^3
• Polarizability: 10.322946 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C2H8NO3P