2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-ylmethanol
Basic information
- CAS
1217862-58-2- Standard SMILES
OCc1ccc2c(c1)CNCCO2- InChIKey
LHGNLBBGAOCRJB-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- 2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-ylmethanol
- IUPAC
- 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethanol
- English name
- 1,4-benzoxazepine-7-methanol, 2,3,4,5-tetrahydro-
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
1217862-58-22,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethanol2,3,4,5-Tetrahydro-1,4-benzoxazepine-7-methanol1,4-benzoxazepine-7-methanol, 2,3,4,5-tetrahydro-, hydrochlorideSCHEMBL22993338DTXSID801241994ALBB-013609AKOS005174009(2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-yl)methanol1,4-benzoxazepine-7-methanol, 2,3,4,5-tetrahydro-
Database identifiers
- CAS
1217862-58-2- PubChem CID
- 46318331
- DTXSID
DTXSID801241994
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Boiling point
- 345 · 345.0±30.0 °C(Predicted)
- Density
- 1.157 · 1.157±0.06 g/cm3(Predicted)
- pka
- 14.37 · 14.37±0.10(Predicted)
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Compound notes
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