benzyl 3-hydroxypropanoate

• ChemBase ID: 161623
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1cccc(c1)COC(=O)CCO
• Canonical SMILES: OCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H12O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
• InChIKey: RDRDBYYUPACJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-hydroxypropanoate
• IUPAC Traditional name: benzyl 3-hydroxypropanoate
• Synonyms: 3-Hydroxy-propanoic Acid Phenylmethyl Ester; Hydracrylic Acid Benzyl Ester; Benzyl 3-Hydroxypropanoate; Benzyl 3-Hydroxypropionate

Database IDs

• CAS Number: 14464-10-9
• PubChem SID: 162255758
• PubChem CID: 84459

CALCULATED PROPERTIES

• Acid pKa: 15.7336235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0667862
• LogD (pH = 7.4): 1.0667862
• Log P: 1.0667862
• Molar Refractivity: 48.427 cm^3
• Polarizability: 19.078575 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B279965

Intermediate in the production of Cyclophosphamide metabolites.

REFERENCES

• Hashizume, H., et al.: Chem. Pharm. Bull., 42, 2097 (1994)
• Wu, L., et al.: Bioorg. Med. Chem., 15, 7434 (1994)