Basic information
- Standard SMILES
COC(=O)[C@@H]1CCCNCC1- InChIKey
BFCUJOACQSXTBK-SSDOTTSWSA-N- Molecular formula
- C8H15NO2
- Average molar mass
- 157.21 g/mol
Names & identifiers
- Preferred name
- (R)-Methyl azepane-4-carboxylate
- IUPAC
- methyl (4R)-azepane-4-carboxylate
- English name
- 1H-Azepine-4-carboxylicacid,hexahydro-,methylester,(4R)-(9CI)
- Molecular formula
- C8H15NO2
- Molecular weight
- 157.21
Names & synonyms
(R)-Methyl azepane-4-carboxylate782493-76-9methyl (4R)-azepane-4-carboxylateSCHEMBL134063601H-Azepine-4-carboxylic acid, hexahydro-, methyl ester, (4R)-1H-Azepine-4-carboxylicacid,hexahydro-,methylester,(4R)-(9CI)
Database identifiers
- CAS
782493-76-9
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 216.4 · 216.4±33.0 °C(Predicted)
- Density
- 0.996 · 0.996±0.06 g/cm3(Predicted)
- pka
- 10.43 · 10.43±0.40(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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