Basic information
- CAS
59229-75-3- Standard SMILES
Cc1c(N)cc([N+](=O)[O-])cc1N- InChIKey
SPOWAUDUGZVURQ-UHFFFAOYSA-N- Molecular formula
- C7H9N3O2
- Average molar mass
- 167.17 g/mol
- Monoisotopic mass
- 167.06947654
Overview
2,6-diamino-4-nitrotoluene is a member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has a role as a xenobiotic metabolite.
Names & identifiers
- Preferred name
- 2,6-Diamino-4-nitrotoluene
- IUPAC
- 2-methyl-5-nitrobenzene-1,3-diamine
- English name
- 2,6-Diamino-4-nitrotoluene
- Molecular formula
- C7H9N3O2
- Molecular weight
- 167.17
Names & synonyms
2,6-Diamino-4-nitrotoluene59229-75-34-Nitro-2,6-toluenediamineCK8UX2A3X7CHEBI:19389DTXSID20207973RefChem:908870DTXCID70130464261-669-42-methyl-5-nitrobenzene-1,3-diamineCCRIS 5188EINECS 261-669-4
Show more names
2-Methyl-5-nitro-1,3-benzenediamine1,3-Benzenediamine, 2-methyl-5-nitro-2,6-Diamino-1-methyl-4-nitrobenzene4-Nitrotoluene-2,6-diamine1,3-Diamino-2-methyl-5-nitrobenzeneUNII-CK8UX2A3X7SCHEMBL20566162-methyl-5-nitro-3-benzenediamine
Database identifiers
- CAS
59229-75-3- PubChem CID
- 91671
- DTXSID
DTXSID20207973- ChEBI
CHEBI:19389- UNII
- CK8UX2A3X7
- EC Number
- 261-669-4
- Nikkaji
- J90.032J
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 97.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- FDA UNII
- 8 UX2A3X7 · CK8UX2A3X7
- EPA Substance Registry System
- 1 · 1,3-Benzenediamine, 2-methyl-5-nitro- (59229-75-3)
Chemistry & industry
Suppliers10 total
CHEMSTEP[email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
江阴康源生物医药科技有限公司0510-86010668 13395169561 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
天津安浩生物科技有限公司02284840027 18602254930 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Additional notes
DefinitionChEBI: A member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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