Basic information
- CAS
758678-23-8- Standard SMILES
CCOC(=O)C[C@@H](N)c1ccc(C)cc1- InChIKey
JOQNRQTYBXMXQY-LLVKDONJSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
- Monoisotopic mass
- 207.12592879
Names & identifiers
- Preferred name
- ethyl (3R)-3-amino-3-(4-methylphenyl)propanoate
- IUPAC
- ethyl (3R)-3-amino-3-(4-methylphenyl)propanoate
- English name
- (R)-3-Amino-3-(4-tolyl)propionicacidethylester
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
758678-23-8ethyl (3R)-3-amino-3-(4-methylphenyl)propanoate(R)-Ethyl 3-amino-3-(p-tolyl)propanoate(R)-3-AMINO-3-(4-TOLYL)PROPANOIC ACID ETHYL ESTERSCHEMBL1138664DTXSID20350438AG-H-02541EN300-4211092ethyl(R)-3-amino-3-(p-tolyl)propanoate(R)-Beta-(P-Methylphenyl)Alanine Ethyl Ester(R)-3-Amino-3-(4-tolyl)propionicacidethylesterBenzenepropanoic acid, β-amino-4-methyl-, ethyl ester, (βR)-
Database identifiers
- CAS
758678-23-8- PubChem CID
- 679232
- DTXSID
DTXSID20350438- Nikkaji
- J1.687.340C
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 318.218 · 318.218±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.058 · 1.058±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.913 · 7.913±0.10(predicted)
Chemistry & industry
Suppliers2 total
北京珐默兹医药科技有限公司15811073878 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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