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112805-58-0 molecular structure
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methyl 3-{4-[(2S)-oxiran-2-ylmethoxy]phenyl}propanoate

ChemBase ID: 175976
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

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

Cite this record

CBID:175976 http://www.chembase.cn/molecule-175976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
112805-58-0
246219-23-8
PubChem SID
164231886
PubChem CID
53675875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53675875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8850522  LogD (pH = 7.4) 1.8850522 
Log P 1.8850522  Molar Refractivity 61.9436 cm3
Polarizability 24.638695 Å3 Polar Surface Area 48.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O847045 external link
A chiral intermediate used for preparation of Esmolol hydrochloride optical isomers.
Toronto Research Chemicals - O847050 external link
A chiral intermediate used for preparation of Esmolol hydrochloride optical isomers.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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