5-nitro-1H-indole

• ChemBase ID: 10479
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O=[N+]([O-])c1cc2c(cc1)[nH]cc2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
• InChIKey: OZFPSOBLQZPIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indole
• IUPAC Traditional name: indole, 5-nitro
• Synonyms: NSC 520594; 5-Nitroindole; 5-Nitroindole; 5-nitro-1H-indole; 5-Nitro-1H-indole; 5-硝基吲哚

Database IDs

• CAS Number: 241482-33-7; 6146-52-7
• EC Number: 228-153-0
• MDL Number: MFCD00005673
• Beilstein Number: 383777
• PubChem SID: 24886550; 24897523; 160973786
• PubChem CID: 22523

CALCULATED PROPERTIES

• Acid pKa: 15.254286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.011992
• LogD (pH = 7.4): 2.011992
• Log P: 2.011992
• Molar Refractivity: 43.465 cm^3
• Polarizability: 17.38612 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow-Green Cyrstalline Solid
• Melting Point: 137-138.5°C; 139-143°C; 139-143°C; 140-142 °C; 140-142 °C(lit.); 141 - 142°C; 141-142°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.235

Safety Information

• Storage Condition: 0°C
• Storage Warning: Harmful/Mutagenic/Light Sensitive/Store under Argon/Keep Cold; IRRITANT, IRRITANT-HARMFUL
• RTECS: NM1168200
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 43-68
• Safety Statements: 24-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H341-H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ~99%; ≥97.0% (TLC); 95%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

MP Biomedicals - 02199329

Purity: ~ 99%
Light yellow needle crystals. This is a possible mutagen. Also, possible risk of irreversible effects.

MP Biomedicals - 05204467

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N17602

Packaging
25 g in poly bottle
5 g in glass bottle
Application
Reactant for preparation of:
• Pharmaceutically active 2-oxo-1-pyrrolidine analogues1
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Protein Kinase Inhibitors and antiproliferative agents3
• Positive Allosteric Modulators of Metabotropic Glutamate Receptor 4 (mGlu4)4
• Antifungal agents5
• Cannabinoid receptor type 1 (CB1) antagonists6
• Potential anticancer agents7
• Potential antivascular agents8
• Selective Anti-leukemic agents9
• Anti human immunodeficiency virus subtype 1 (HIV-1) agents10

Sigma Aldrich - 73415

Application
Reactant for preparation of:
• Pharmaceutically active 2-oxo-1-pyrrolidine analogues1
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Protein Kinase Inhibitors and antiproliferative agents3
• Positive Allosteric Modulators of Metabotropic Glutamate Receptor 4 (mGlu4)4
• Antifungal agents5
• Cannabinoid receptor type 1 (CB1) antagonists6
• Potential anticancer agents7
• Potential antivascular agents8
• Selective Anti-leukemic agents9
• Anti human immunodeficiency virus subtype 1 (HIV-1) agents10