3-hydroxypropanoic acid

• ChemBase ID: 3343
• Molecular Formular: C3H6O3
• Molecular Mass: 90.07794
• Monoisotopic Mass: 90.03169405
• SMILES: OCCC(=O)O
• Canonical SMILES: OCCC(=O)O
• InChI: InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
• InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypropanoic acid
• IUPAC Traditional name: 3-hydroxy-propanoic acid; hydroxypropionic acid
• Synonyms: 3-Hydroxy-Propanoic Acid; hydracrylic acid; ethylene lactic acid; 3-Hydroxypropionic acid; 3-Hydroxypropionic acid; 3-Hydroxypropanoic acid, 30% aqueous solution

Database IDs

• CAS Number: 503-66-2
• MDL Number: MFCD00058998
• PubChem SID: 160966784; 46508403
• PubChem CID: 68152
• CHEBI ID: 33404
• Chemspider ID: 61460
• DrugBank ID: DB03688
• KEGG ID: C01013
• Wikipedia Title: 3-Hydroxypropionic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.201253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1210806
• LogD (pH = 7.4): -3.8361845
• Log P: -0.803581
• Molar Refractivity: 19.0453 cm^3
• Polarizability: 7.546188 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.95
• LOG S: 0.86
• Solubility (Water): 6.47e+02 g/l

PROPERTIES

Physical Property

• Solubility: Very soluble in water
• Melting Point: <25 °C; 143 °C (sodium salt)
• Boiling Point: Decomposes
• Density: 1.08

Safety Information

• Storage Warning: Irritant/Keep Cold

DETAILS

DrugBank - DB03688

Drug information: experimental