Basic information
- CAS
156312-11-7- Standard SMILES
Cn1c2c(Cl)c(Cl)ccc2c2cc[nH]c(=O)c21- InChIKey
JFESWTBLTSUPGK-UHFFFAOYSA-N- Molecular formula
- C12H8Cl2N2O
- Average molar mass
- 267.11 g/mol
- Monoisotopic mass
- 266.0013683
Overview
Bauerine C is a member of beta-carbolines.
Names & identifiers
- Preferred name
- Bauerine C
- IUPAC
- 7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
- English name
- bauerine C
- Molecular formula
- C12H8Cl2N2O
- Molecular weight
- 267.11
Names & synonyms
Bauerine C156312-11-77,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one7,8-dichloro-9-methyl-2,9-dihydro-1H-pyrido[3,4-b]indol-1-oneDTXSID001660791H-Pyrido(3,4-b)indol-1-one, 7,8-dichloro-2,9-dihydro-9-methyl-7,8-dichloro-9-methyl-2H-pyrido(3,4-b)indol-1-one7,8-dichloro-9-methyl-2,9-dihydro-1H-pyrido(3,4-b)indol-1-oneRefChem:116680DTXCID7088570CHEMBL474872MLS005148197
Show more names
1H-Pyrido[3,4-b]indol-1-one, 7,8-dichloro-2,9-dihydro-9-methyl-
SCHEMBL17867404SCHEMBL18134620SCHEMBL29966457CHEBI:221450GLXC-021037,8-Dichloro-2,9-dihydro-9-methyl-1H-pyrido(3,4-b)indol-1-oneBDBM50303772SMR003965432
Database identifiers
- CAS
156312-11-7- PubChem CID
- 189883
- DTXSID
DTXSID00166079- ChEMBL
CHEMBL474872
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 34 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Melting point
- 254 · 254-258 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 552.8 · 552.8±50.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 11.63 · 11.63±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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