Basic information
- CAS
1213183-45-9- Standard SMILES
COC(=O)C[C@H](N)c1ccc(Cl)cc1Cl- InChIKey
GRGBTOZDPJFRCV-VIFPVBQESA-N- Molecular formula
- C10H11Cl2NO2
- Average molar mass
- 248.1 g/mol
- Monoisotopic mass
- 247.016684
Names & identifiers
- Preferred name
- methyl (3S)-3-amino-3-(2,4-dichlorophenyl)propanoate
- IUPAC
- methyl (3S)-3-amino-3-(2,4-dichlorophenyl)propanoate
- English name
- Methyl (3S)-3-amino-3-(2,4-dichlorophenyl)propanoate
- Molecular formula
- C10H11Cl2NO2
- Molecular weight
- 248.11
Names & synonyms
methyl (3S)-3-amino-3-(2,4-dichlorophenyl)propanoate1213183-45-9DTXSID701233346EN300-1162575Methyl (I(2)S)-I(2)-amino-2,4-dichlorobenzenepropanoateBenzenepropanoic acid, β-amino-2,4-dichloro-, methyl ester, (βS)-
Database identifiers
- CAS
1213183-45-9- PubChem CID
- 7300566
- DTXSID
DTXSID701233346
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Boiling point
- 347.1 · 347.1±42.0 °C(Predicted)
- Density
- 1.326 · 1.326±0.06 g/cm3(Predicted)
- pka
- 6.92 · 6.92±0.10(Predicted)
Chemistry & industry
Suppliers2 total
河北博新生物科技有限公司19131160546 · [email protected]
北京蓝博特科技有限公司010-56330744 18310155299 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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