5-nitroisoquinoline

• ChemBase ID: 67480
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1nccc2c(cccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
• InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitroisoquinoline
• IUPAC Traditional name: 5-nitro isoquinoline
• Synonyms: 5-Nitroisoquinoline; 5-Nitroisoquinoline; NSC 3017; 5-硝基异喹啉

Database IDs

• CAS Number: 607-32-9
• EC Number: 210-133-8
• MDL Number: MFCD00006905
• Beilstein Number: 134858
• PubChem SID: 24847952; 162033215
• PubChem CID: 69085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6823162
• LogD (pH = 7.4): 1.685
• Log P: 1.6850344
• Molar Refractivity: 46.6718 cm^3
• Polarizability: 18.797588 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 109°C; 106-109 °C(lit.); 106-109°C; 106-110°C
• Hydrophobicity(logP): 1.697

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

MP Biomedicals - 05216353

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130222

Packaging
5, 25 g in glass bottle

REFERENCES

• Starting material for synthesis of pyrido[3,4-f]quinoxaline-2,3-dione derivatives as AMPA and NMDA receptor antagonists: J. Med. Chem., 38, 3720 (1995).