2-aminoquinolin-4-ol

• ChemBase ID: 54363
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c(cc(c2c1cccc2)O)N
• Canonical SMILES: Nc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12)
• InChIKey: LWGUCIXHBVVATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoquinolin-4-ol
• IUPAC Traditional name: 2-aminoquinolin-4-ol
• Synonyms: 2-Aminoquinolin-4-ol; 2-Aminoquinolinol hydrate; 2-Amino-4-hydroxyquinoline hydrate; 2-氨基-4-羟基喹啉水合物, 97%, 含大约10%的水

Database IDs

• CAS Number: 42712-64-1
• MDL Number: MFCD00052386
• Beilstein Number: 124785
• PubChem SID: 162059126
• PubChem CID: 594793

CALCULATED PROPERTIES

• Acid pKa: 10.409568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.581055
• LogD (pH = 7.4): 1.5922948
• Log P: 1.5928668
• Molar Refractivity: 46.9741 cm^3
• Polarizability: 18.700632 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290 (dec) °C; 288-290°C(dec); ca 298°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%, water ca 10%