Benzoflavine
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Basic information
- CAS
477-74-7- Standard SMILES
Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N- InChIKey
AFYNWNWCDBFAJL-UHFFFAOYSA-N- Molecular formula
- C21H19N3
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.15789762
Names & identifiers
- Preferred name
- Benzoflavine
- IUPAC
- 2,7-dimethyl-9-phenylacridine-3,6-diamine
- English name
- 2,7-Dimethyl-9-phenyl-3,6-acridinediamine
- Molecular formula
- C21H19N3
- Molecular weight
- 313.4
Names & synonyms
Benzoflavine477-74-7ACRIDINE, 3,6-DIAMINO-2,7-DIMETHYL-9-PHENYL-HU9M6Q33LTNSC 71947BRN 02763422,8-Diamino-3,7-dimethyl-5-phenylacridine (European)6359-38-2NSC-719475-22-11-00354 (Beilstein Handbook Reference)2,7-Dimethyl-9-phenyl-3,6-acridinediamine monohydrochloride3,6-Acridinediamine, 2,7-dimethyl-9-phenyl-, monohydrochloride
Show more names
3,6-Acridinediamine, 2,7-dimethyl-9-phenyl-
RefChem:1182782,7-dimethyl-9-phenylacridine-3,6-diamineBENZOFLAVIN2,7-Dimethyl-9-phenyl-3,6-acridinediamineBenzoflavine (Free Base)NSC71947UNII-HU9M6Q33LTNCIOpen2_008883
Database identifiers
- CAS
477-74-7- PubChem CID
- 10161
- DTXSID
DTXSID40963908- UNII
- HU9M6Q33LT
- Nikkaji
- J55.102C
Properties
Computed structural propertiesFilling in
- XLogP
- 4.5
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 403
Experimental & physicochemical properties
SpringerMaterials PropertiesAngular frequency
Physicochemical properties
- Boiling point
- 550.6 · 550.6±45.0 °C(Predicted)
- Density
- 1.237 · 1.237±0.06 g/cm3(Predicted)
- pka
- 9.93 · 9.93±0.10(Predicted)
- FDA UNII
- 9 M6Q33LT · HU9M6Q33LT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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