[(2S)-2-amino-3-hydroxypropoxy]phosphonic acid

• ChemBase ID: 1512
• Molecular Formular: C3H10NO5P
• Molecular Mass: 171.088961
• Monoisotopic Mass: 171.02965906
• SMILES: N[C@@H](CO)COP(=O)(O)O
• Canonical SMILES: OC[C@@H](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)/t3-/m0/s1
• InChIKey: WDWYJNPKBKWDBL-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-amino-3-hydroxypropoxy]phosphonic acid
• IUPAC Traditional name: @O-phosphoethanolamine
• Synonyms: O-Phosphoethanolamine

Database IDs

• CAS Number: 1071-23-4
• PubChem SID: 160964970
• PubChem CID: 25022057

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.0
• LOG S: -0.8
• Solubility (Water): 2.73e+01 g/l

DETAILS

DrugBank - DB01738

Drug information: experimental