1-methyl-3-nitro-5H-pyrido[4,3-b]indole
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Basic information
- CAS
75567-58-7- Standard SMILES
Cc1nc([N+](=O)[O-])cc2[nH]c3ccccc3c12- InChIKey
MVHWCKZQGXOVJX-UHFFFAOYSA-N- Molecular formula
- C12H9N3O2
- Average molar mass
- 227.22 g/mol
- Monoisotopic mass
- 227.06947654
Names & identifiers
- Preferred name
- 1-methyl-3-nitro-5H-pyrido[4,3-b]indole
- IUPAC
- 1-methyl-3-nitro-5H-pyrido[4,3-b]indole
- English name
- 3-Nitro-1-Methyl-5H-pyrido[4,3-b]indole
- Molecular formula
- C12H9N3O2
- Molecular weight
- 227.22
Names & synonyms
1-methyl-3-nitro-5H-pyrido[4,3-b]indole75567-58-73-Nitro-1-methyl-5H-pyrido[4,3-b]indole3-Nitro-1-methyl-5H-pyrido(4,3-b)indole5H-Pyrido(4,3-b)indole, 1-methyl-3-nitro-1-Methyl-3-nitro-5H-pyrido(4,3-b)indolestarbld0007857DTXSID90226479DB-354528Nitro-Trp-P-25H-Pyrido[4,3-b]indole, 1-methyl-3-nitro-
Database identifiers
- CAS
75567-58-7- PubChem CID
- 5487760
- DTXSID
DTXSID90226479- Nikkaji
- J66.643B
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Boiling point
- 505 · 505.0±45.0 °C(Predicted)
- Density
- 1.444 · 1.444±0.06 g/cm3(Predicted)
- pka
- 13.73 · 13.73±0.40(Predicted)
Chemistry & industry
Applications
UsesA highly mutagenic metabolite of 3-Amino-1-methyl-5H-pyrido[4,3-b]indole (Trp-P-2) (A618001); mutagen-carcinogen product towards Salmonella typhimurium TA 98.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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