Basic information
- CAS
120618-66-8- Standard SMILES
O=C1C(N2CC2)=CC(=O)c2c(O)cccc21- InChIKey
WXPLAUSTEMHFNE-UHFFFAOYSA-N- Molecular formula
- C12H9NO3
- Average molar mass
- 215.2 g/mol
- Monoisotopic mass
- 215.05824315
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-Aziridinyl-5-hydroxy-1,4-naphthoquinone
- IUPAC
- 2-(aziridin-1-yl)-5-hydroxynaphthalene-1,4-dione
- English name
- 2-aziridinyl-5-hydroxy-1,4-naphthoquinone
- Molecular formula
- C12H9NO3
- Molecular weight
- 215.21
Names & synonyms
120618-66-82-Azhnq2-Aziridinyl-5-hydroxy-1,4-naphthoquinone1,4-Naphthalenedione, 2-(1-aziridinyl)-5-hydroxy-DTXSID40152936RefChem:85540DTXCID20754272-(aziridin-1-yl)-5-hydroxynaphthalene-1,4-dione2-(aziridin-1-yl)-5-hydroxy-1,4-dihydronaphthalene-1,4-dioneCHEMBL34462SCHEMBL3276069
Database identifiers
- CAS
120618-66-8- PubChem CID
- 129237
- DTXSID
DTXSID40152936- ChEMBL
CHEMBL34462- Nikkaji
- J409.888I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 57.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Melting point
- 170 · 170-172 °C
- Boiling point
- 431.447 · 431.447±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.572 · 1.572±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.696 · 6.696±0.20(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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