Basic information
- CAS
6954-87-6- Standard SMILES
CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12- InChIKey
PMTRDROSYRMMAD-UHFFFAOYSA-N- Molecular formula
- C11H13N3O2
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.10077666
Names & identifiers
- Preferred name
- 6-Nitrogramine
- IUPAC
- N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine
- English name
- 3-(Dimethylaminomethyl)-6-nitroindole
- Molecular formula
- C11H13N3O2
- Molecular weight
- 219.24
Names & synonyms
6-Nitrogramine6954-87-61H-Indole-3-methanamine, N,N-dimethyl-6-nitro-NSC 67770BRN 0197723INDOLE, 3-((DIMETHYLAMINO)METHYL)-6-NITRO-DTXSID702198045-22-10-00036 (Beilstein Handbook Reference)RefChem:105093DTXCID801422951HIndole3methanamine, N,Ndimethyl6nitroIndole, 3((dimethylamino)methyl)6nitro
Show more names
Nsc677703-((dimethylamino)methyl)-6-nitro-indol3-[(Dimethylamino)methyl]-6-nitro-1H-indoleDimethyl-(6-nitro-1H-indol-3-ylmethyl)-aminedimethyl-[(6-nitro-1H-indol-3-yl)methyl]amine
1HIndole3methanamine, N,Ndimethyl6nitro (9CI)1H-Indole-3-methanamine, N,N-dimethyl-6-nitro-(9CI)N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanaminedimethyl[(6-nitro-1H-indol-3-yl)methyl]amine3-(DIMETHYLAMINOMETHYL)-6-NITROINDOLEMLS002693614MFCD00159849NSC-67770
Database identifiers
- CAS
6954-87-6- PubChem CID
- 23385
- DTXSID
DTXSID70219804- ChEMBL
CHEMBL1906649- UNII
- 74MV8S7S3U
- Nikkaji
- J1.557.494A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 264
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Indoles
Physicochemical properties
- Melting point
- 178 · 178-180 °C
- Boiling point
- 377.9 · 377.9±27.0 °C(Predicted)
- Density
- 1.287 · 1.287±0.06 g/cm3(Predicted)
- pka
- 14.76 · 14.76±0.30(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 74 MV8S7S3U · 74MV8S7S3U
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryIntravenous LD50 (mouse) = 45 mg/kg; [RTECS] See Indole. See 5-Nitroindole.
Safety data
- risk_code
- 22
- hazard_code
- Xn
Chemistry & industry
Suppliers13 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
湖州清硫硅生物科技有限公司13626726938 · [email protected]
湖州澄博生物科技有限公司13626726938
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
海蔚化学86-21-51086038 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
重庆卡兰医药有限公司[email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
21 records
Compound notes
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