Basic information
- CAS
50823-53-5- Standard SMILES
CNC1CCCc2cc(OC)c(OC)c(O)c2C1- InChIKey
GEGALNXYLADKIP-UHFFFAOYSA-N- Molecular formula
- C14H21NO3
- Average molar mass
- 251.32 g/mol
- Monoisotopic mass
- 251.15214353
Names & identifiers
- Preferred name
- 5H-Benzocyclohepten-1-ol, 6,7,8,9-tetrahydro-2,3-dimethoxy-8-(methylamino)-
- IUPAC
- 2,3-dimethoxy-6-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-ol
- English name
- 2,3-Dimethoxy-8-methylamino-6,7,8,9-tetrahydro-5H-benzocyclohepten-4-ol
- Molecular formula
- C14H21NO3
- Molecular weight
- 251.32
Names & synonyms
BRN 27387802,3-Dimethoxy-4-hydroxy-6-methylaminobenzocycloheptane50823-53-52,3-Dimethoxy-8-(methylamino)-6,7,8,9-tetrahydro-5H-benzocyclohepten-1-ol5H-BENZOCYCLOHEPTEN-1-OL, 6,7,8,9-TETRAHYDRO-2,3-DIMETHOXY-8-(METHYLAMINO)-RefChem:305317DTXSID509650592,3-DIMETHOXY-8-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-1-OL2,3-Dimethoxy-8-methylamino-6,7,8,9-tetrahydro-5H-benzocyclohepten-4-ol
Database identifiers
- CAS
50823-53-5- PubChem CID
- 39803
- DTXSID
DTXSID50965059
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 50.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Boiling point
- 397.717 · 397.717±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.147 · 1.147±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.425 · 9.425±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…