7-amino-4,6-dimethylquinolin-2-ol

• ChemBase ID: 11494
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c12nc(cc(c1cc(c(c2)N)C)C)O
• Canonical SMILES: Oc1cc(C)c2c(n1)cc(c(c2)C)N
• InChI: InChI=1S/C11H12N2O/c1-6-4-11(14)13-10-5-9(12)7(2)3-8(6)10/h3-5H,12H2,1-2H3,(H,13,14)
• InChIKey: ABQYXNJQAUIVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4,6-dimethylquinolin-2-ol
• IUPAC Traditional name: 7-amino-4,6-dimethylquinolin-2-ol
• Synonyms: 7-Amino-4,6-dimethyl-quinolin-2-ol

Database IDs

• CAS Number: 58336-28-0
• MDL Number: MFCD03110268
• PubChem SID: 160974801
• PubChem CID: 395570

CALCULATED PROPERTIES

• Acid pKa: 12.507861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6189706
• LogD (pH = 7.4): 2.6196969
• Log P: 2.6197095
• Molar Refractivity: 57.0565 cm^3
• Polarizability: 22.231985 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false