(2R)-2-(phosphonooxy)propanoic acid

• ChemBase ID: 1507
• Molecular Formular: C3H7O6P
• Molecular Mass: 170.057841
• Monoisotopic Mass: 169.99802457
• SMILES: C[C@@H](OP(=O)(O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](OP(=O)(O)O)C
• InChI: InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
• InChIKey: CSZRNWHGZPKNKY-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(phosphonooxy)propanoic acid
• IUPAC Traditional name: @L-phospholactate
• Synonyms: L-Phospholactate

Database IDs

• PubChem SID: 46508341; 160964965
• PubChem CID: 444348

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1274173
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.8206587
• LogD (pH = 7.4): -7.348529
• Log P: -0.59539557
• Molar Refractivity: 29.7127 cm^3
• Polarizability: 12.204591 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.6
• LOG S: -0.91
• Solubility (Water): 2.10e+01 g/l

DETAILS

DrugBank - DB01733

Drug information: experimental