5-aminoquinolin-8-ol dihydrochloride

• ChemBase ID: 122051
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: c12c(nccc2)c(ccc1N)O.Cl.Cl
• Canonical SMILES: Nc1ccc(c2c1cccn2)O.Cl.Cl
• InChI: InChI=1S/C9H8N2O.2ClH/c10-7-3-4-8(12)9-6(7)2-1-5-11-9;;/h1-5,12H,10H2;2*1H
• InChIKey: VTQDJAUGGZFPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminoquinolin-8-ol dihydrochloride
• IUPAC Traditional name: 8-quinolinol, 5-amino- dihydrochloride
• Synonyms: 5-aminoquinolin-8-ol dihydrochloride; 5-Amino-8-quinolinol dihydrochloride; 5-Amino-8-hydroxyquinoline dihydrochloride; 5-氨基-8-喹啉醇 二盐酸盐; 5-氨基-8-羟基喹啉 二盐酸盐

Database IDs

• CAS Number: 21302-43-2
• MDL Number: MFCD00012737
• PubChem SID: 24858437; 162216404
• PubChem CID: 16211947

CALCULATED PROPERTIES

• Acid pKa: 9.1987505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73171884
• LogD (pH = 7.4): 0.98177814
• Log P: 0.9984092
• Molar Refractivity: 46.6606 cm^3
• Polarizability: 18.707947 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 95%
• Salt Data: 2 HCl
• Empirical Formula (Hill Notation): C9H8N2O · 2HCl

DETAILS

Sigma Aldrich - 305529

Packaging
1, 5 g in glass bottle