N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitroquinazolin-4-amine
Basic information
- CAS
882084-02-8- Standard SMILES
O=[N+]([O-])c1ccc2ncnc(Nc3ccc4c(c3)OCCO4)c2c1- InChIKey
JAJWDKCYZZECTB-UHFFFAOYSA-N- Molecular formula
- C16H12N4O4
- Average molar mass
- 324.29 g/mol
- Monoisotopic mass
- 324.08585488
Names & identifiers
- Preferred name
- N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitroquinazolin-4-amine
- IUPAC
- N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitroquinazolin-4-amine
- English name
- N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-nitro-4-quinazolinamine
- Molecular formula
- C16H12N4O4
- Molecular weight
- 324.29
Names & synonyms
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitroquinazolin-4-amine882084-02-8N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitro-4-quinazolinamineMLS000721789CHEMBL1508553DTXSID401319797HMS2718H23AKOS002350753JS-2165SMR000336940ST50452454SR-01000309714
Show more names
4-Quinazolinamine, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitro-N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-N-(6-NITRO-4-QUINAZOLINYL)AMINE
SR-01000309714-1N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-nitroquinazolin-4-amine
Database identifiers
- CAS
882084-02-8- PubChem CID
- 4136323
- DTXSID
DTXSID401319797- ChEMBL
CHEMBL1508553
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 460
Experimental & physicochemical properties
Solubility0.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 518.3 · 518.3±50.0 °C(Predicted)
- Density
- 1.495 · 1.495±0.06 g/cm3(Predicted)
- pka
- 5.66 · 5.66±0.50(Predicted)
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Related reactions
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Compound notes
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