methyl 3-{4-[(2S)-oxiran-2-ylmethoxy]phenyl}propanoate

• ChemBase ID: 175976
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1c(ccc(c1)CCC(=O)OC)OC[C@H]1OC1
• Canonical SMILES: COC(=O)CCc1ccc(cc1)OC[C@H]1OC1
• InChI: InChI=1S/C13H16O4/c1-15-13(14)7-4-10-2-5-11(6-3-10)16-8-12-9-17-12/h2-3,5-6,12H,4,7-9H2,1H3/t12-/m1/s1
• InChIKey: BDCUIFGTTIEBLT-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[(2S)-oxiran-2-ylmethoxy]phenyl}propanoate
• IUPAC Traditional name: methyl 3-{4-[(2S)-oxiran-2-ylmethoxy]phenyl}propanoate
• Synonyms: 4-[(2S)-Oxiranylmethoxy]benzenepropanoic Acid Methyl Ester; 4-[(2R)-Oxiranylmethoxy]benzenepropanoic Acid Methyl Ester

Database IDs

• CAS Number: 246219-23-8; 112805-58-0
• PubChem SID: 164231886
• PubChem CID: 53675875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8850522
• LogD (pH = 7.4): 1.8850522
• Log P: 1.8850522
• Molar Refractivity: 61.9436 cm^3
• Polarizability: 24.638695 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O847045

A chiral intermediate used for preparation of Esmolol hydrochloride optical isomers.

Toronto Research Chemicals - O847050

A chiral intermediate used for preparation of Esmolol hydrochloride optical isomers.