3-Amino-3-(4-chloro-3-methylphenyl)propanoic acid
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Basic information
- CAS
887594-50-5- Standard SMILES
Cc1cc(C(N)CC(=O)O)ccc1Cl- InChIKey
PGVQYUDBNHECEK-UHFFFAOYSA-N- Molecular formula
- C10H12ClNO2
- Average molar mass
- 213.66 g/mol
- Monoisotopic mass
- 213.0556563
Names & identifiers
- Preferred name
- 3-Amino-3-(4-chloro-3-methylphenyl)propanoic acid
- IUPAC
- 3-amino-3-(4-chloro-3-methylphenyl)propanoic acid
- English name
- 3-AMINO-3-(4-CHLORO-3-METHYL-PHENYL)-PROPIONIC ACID
- Molecular formula
- C10H12ClNO2
- Molecular weight
- 213.66
Names & synonyms
887594-50-53-amino-3-(4-chloro-3-methylphenyl)propanoic acidDTXSID00697292EN300-1981464Benzenepropanoic acid, β-amino-4-chloro-3-methyl-3-AMINO-3-(4-CHLORO-3-METHYL-PHENYL)-PROPIONIC ACID
Database identifiers
- CAS
887594-50-5- PubChem CID
- 53417366
- DTXSID
DTXSID00697292
Properties
Computed structural propertiesFilling in
- XLogP
- -1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Boiling point
- 357.9 · 357.9±42.0 °C(Predicted)
- Density
- 1.286 · 1.286±0.06 g/cm3(Predicted)
- pka
- 3.65 · 3.65±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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