3-nitroquinolin-4-ol

• ChemBase ID: 175245
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1O)cccc2
• InChI: InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)
• InChIKey: ZWISCKSGNCMAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitroquinolin-4-ol
• IUPAC Traditional name: 3-nitroquinolin-4-ol
• Synonyms: 3-Nitro-quinolin-4-ol; 3-Nitro-4-hydroxyquinoline; 3-Nitroquinolin-4-ol; 4-HYDROXY-3-NITROQUINOLINE

Database IDs

• CAS Number: 50332-66-6
• MDL Number: MFCD01820324
• PubChem SID: 164231155
• PubChem CID: 316988

CALCULATED PROPERTIES

• Acid pKa: 7.5200663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7632976
• LogD (pH = 7.4): 1.5304999
• Log P: 1.7673193
• Molar Refractivity: 48.2807 cm^3
• Polarizability: 19.416447 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Tan to Brown Solid
• Melting Point: 279-285°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: <-200C

Product Information

• Purity: 95+%; 98%