(2S)-2-hydroxypropanal

• ChemBase ID: 3425
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: C[C@H](O)C=O
• Canonical SMILES: C[C@@H](C=O)O
• InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1
• InChIKey: BSABBBMNWQWLLU-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxypropanal
• IUPAC Traditional name: L-lactaldehyde
• Synonyms: (2s)-2-Hydroxypropanal; L-lactaldehyde; (S)-lactaldehyde; L-2-Hydroxypropionaldehyde; Lactaldehyde

Database IDs

• CAS Number: 598-35-6
• PubChem SID: 160966864; 46506172
• PubChem CID: 439231

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6304458
• LogD (pH = 7.4): -0.6304459
• Log P: -0.6304458
• Molar Refractivity: 17.9144 cm^3
• Polarizability: 6.998996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.04
• LOG S: 0.95
• Solubility (Water): 6.58e+02 g/l

DETAILS

DrugBank - DB03776

Drug information: experimental