4-(4-methoxyquinolin-2-yl)benzene-1,2-diol

• ChemBase ID: 63792
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: COc1cc(nc2c1cccc2)c1cc(c(cc1)O)O
• Canonical SMILES: COc1cc(nc2c1cccc2)c1ccc(c(c1)O)O
• InChI: InChI=1S/C16H13NO3/c1-20-16-9-13(10-6-7-14(18)15(19)8-10)17-12-5-3-2-4-11(12)16/h2-9,18-19H,1H3
• InChIKey: GSERYDSLYCHJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyquinolin-2-yl)benzene-1,2-diol
• IUPAC Traditional name: 4-(4-methoxyquinolin-2-yl)benzene-1,2-diol
• Synonyms: 4-(4-Methoxyquinolin-2-yl)benzene-1,2-diol

Database IDs

• CAS Number: 1313738-83-8
• MDL Number: MFCD19443960
• PubChem SID: 162029531
• PubChem CID: 66521723

CALCULATED PROPERTIES

• Acid pKa: 8.930482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1893466
• LogD (pH = 7.4): 3.3830993
• Log P: 3.3991742
• Molar Refractivity: 75.1685 cm^3
• Polarizability: 31.67156 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%