6-nitroquinolin-5-amine

• ChemBase ID: 89037
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1cccc2c(c(ccc12)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1N)cccn2
• InChI: InChI=1S/C9H7N3O2/c10-9-6-2-1-5-11-7(6)3-4-8(9)12(13)14/h1-5H,10H2
• InChIKey: TYBYHEXFKFLRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinolin-5-amine
• IUPAC Traditional name: 5-quinolinamine, 6-nitro-
• Synonyms: 5-Amino-6-nitroquinoline; 6-Nitroquinolin-5-amine; 5-Amino-6-nitroquinoline; 5-氨基-6-硝基喹啉

Database IDs

• CAS Number: 35975-00-9
• EC Number: 252-822-6
• MDL Number: MFCD00006798
• Beilstein Number: 166360
• PubChem SID: 162075923; 24848544
• PubChem CID: 118901

CALCULATED PROPERTIES

• Acid pKa: 14.438244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8608549
• LogD (pH = 7.4): 1.8915515
• Log P: 1.8919587
• Molar Refractivity: 51.0002 cm^3
• Polarizability: 19.936584 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-273 °C (dec.)(lit.); 272-273°C; ca 273°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7N3O2

DETAILS

Sigma Aldrich - 145025

Packaging
5 g in glass bottle