Propan-2-yl 2,3-diaminobenzoate
Basic information
- CAS
345205-40-5- Standard SMILES
CC(C)OC(=O)c1cccc(N)c1N- InChIKey
ZGXFVOMLYJHMTC-UHFFFAOYSA-N- Molecular formula
- C10H14N2O2
- Average molar mass
- 194.23 g/mol
Names & identifiers
- Preferred name
- Propan-2-yl 2,3-diaminobenzoate
- IUPAC
- propan-2-yl 2,3-diaminobenzoate
- English name
- Benzoic acid, 2,3-diamino-, 1-methylethyl ester (9CI)
- Molecular formula
- C10H14N2O2
- Molecular weight
- 194.23
Names & synonyms
SCHEMBL2929420Benzoic acid, 2,3-diamino-, 1-methylethyl esterBenzoic acid, 2,3-diamino-, 1-methylethyl ester (9CI)
Database identifiers
- CAS
345205-40-5
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Boiling point
- 338.1 · 338.1±22.0 °C(Predicted)
- Density
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- pka
- 3.11 · 3.11±0.10(Predicted)
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