6-Aminochrysene-1,2-dihydrodiol
Basic information
- CAS
117760-93-7- Standard SMILES
Nc1cc2c3c(ccc2c2ccccc12)[C@H](O)[C@@H](O)C=C3- InChIKey
BDQUGJCOXDENQA-ROUUACIJSA-N- Molecular formula
- C18H15NO2
- Average molar mass
- 277.3 g/mol
- Monoisotopic mass
- 277.11027872
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6-Aminochrysene-1,2-dihydrodiol
- IUPAC
- (1S,2S)-6-amino-1,2-dihydrochrysene-1,2-diol
- English name
- 6-aminochrysene-1,2-dihydrodiol
- Molecular formula
- C18H15NO2
- Molecular weight
- 277.32
Names & synonyms
6-Aminochrysene-1,2-dihydrodiol117760-93-7AC-1,2-dihydrodiolX57EXZ52KADTXSID001519051,2-Chrysenediol, 6-amino-1,2-dihydro-, trans-RefChem:104202DTXCID0074396trans-1,2-Dihydro-1,2-dihydroxy-6-aminochryseneCCRIS 3042(1S,2S)-6-amino-1,2-dihydrochrysene-1,2-dioltrans-6-Aminochrysene-1,2-dihydrodiol
Show more names
UNII-X57EXZ52KA1,2-Chrysenediol, 1,2-dihydro-6-amino-, trans-SCHEMBL15263374REL-(1R,2R)-6-AMINO-1,2-DIHYDRO-1,2-CHRYSENEDIOL1,2-CHRYSENEDIOL, 6-AMINO-1,2-DIHYDRO-, (1R,2R)-REL-
Database identifiers
- CAS
117760-93-7- PubChem CID
- 107900
- DTXSID
DTXSID00151905- UNII
- X57EXZ52KA
- Nikkaji
- J562.018J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 423
Physicochemical properties
- Boiling point
- 589.526 · 589.526±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.429 · 1.429±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.297 · 13.297±0.40(predicted)
- FDA UNII
- 57 EXZ52KA · X57EXZ52KA
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Related reactions
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Compound notes
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