7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-ol

• ChemBase ID: 117818
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: n1c(c2nc3c(c(c2)O)ccc(c3)OC)csc1NC(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(cc2O)c1csc(n1)NC(C)C
• InChI: InChI=1S/C16H17N3O2S/c1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13/h4-9H,1-3H3,(H,17,19)(H,18,20)
• InChIKey: BYDLPLSQNDYWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-ol
• IUPAC Traditional name: 2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-ol
• Synonyms: 2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-ol

Database IDs

• MDL Number: MFCD04974520
• PubChem SID: 162089664
• PubChem CID: 11666816

CALCULATED PROPERTIES

• Acid pKa: 10.396729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.677784
• LogD (pH = 7.4): 3.677364
• Log P: 3.6777937
• Molar Refractivity: 86.8585 cm^3
• Polarizability: 35.45755 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.093

Product Information

• Purity: 95+%