7-Nitroindole
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Basic information
- CAS
6960-42-5- Standard SMILES
O=[N+]([O-])c1cccc2cc[nH]c12- InChIKey
LZJGQIVWUKFTRD-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292743
Names & identifiers
- Preferred name
- 7-Nitroindole
- IUPAC
- 7-nitro-1H-indole
- English name
- 7-Nitroindole
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
7-Nitroindole6960-42-5INDOLE, 7-NITRO-NSC 69874BRN 0130874DTXSID202198795-20-07-00044 (Beilstein Handbook Reference)RefChem:106419DTXCID20142370677-504-8LZJGQIVWUKFTRD-UHFFFAOYSA-N7-Nitro-1H-indole
Show more names
7-N7-nitro-indol7-Nitroindole>7-Nitroindole,97%7-Nitroindole,99%1H-Indole,7-nitro-7-Nitroindole ,98%
1H-Indole, 7-nitro-MFCD000056837-Nitroindole, 97%NSC69874NSC-69874AKOS005207160AB00500AC-3141
Database identifiers
- CAS
6960-42-5- PubChem CID
- 23396
- DTXSID
DTXSID20219879- ChEMBL
CHEMBL164632- EC Number
- 677-504-8
- Nikkaji
- J2.251I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP2.63
Physicochemical properties
- Melting point
- 94 · 94-98 °C (lit.)
- Boiling point
- 288.82 °C · 288.82°C (rough estimate)
- Density
- 1.3264 · 1.3264 (rough estimate)
- refractive index
- 1.577 · 1.5770 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 13.96 · 13.96±0.30(Predicted)
- color
- Light yellow to Yellow to Orange
- Water Solubility
- slightly soluble
- BRN
- 130874 · 130874
- InChI
- InChI=1S/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (12.5%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- rtecs
- NM1169000
- hs_code
- 29339900
- risk_code
- 68
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37-45
- hazard_class
- IRRITANT-HARMFUL
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H341
- Precautionary statements
- P201-P202-P280-P308+P313-P405-P501a
Chemistry & industry
Applications
Uses7-Nitroindole is a reagent used in chemical synthesis. It has been used in the synthesis of protein kinase and inosine monophosphate inhibitors, beta3 agonists and CCK-1 receptor modulators. 7-Nitroindole has also been used as a photochemical precursor of the 2'-deoxyribonolactone analog.
Uses7-Nitroindole is a useful reactant for the preparation of various compounds and inhibitors.
UsesReactant for preparation of:Protein kinase inhibitorsPotential fructose 1,6-bisphosphatase inhibitorsFactor Xa inhibitorsAntagonist of the mineralocorticoid receptorAntitumor sulfonamidesInosine monophosphate dehydrogenase (IMPDH) inhibitorsSubtype-selective cyclooxygenase (COX) inhibitorsThrombin protease-activated receptor (PAR-1) ligands
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
21 records
Compound notes
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