6-fluoro-2-({[(2S)-1-hydroxypropan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 554587
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: c12c(nc(cc1O)CN[C@H](CO)C)ccc(c2)F
• Canonical SMILES: OC[C@@H](NCc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C13H15FN2O2/c1-8(7-17)15-6-10-5-13(18)11-4-9(14)2-3-12(11)16-10/h2-5,8,15,17H,6-7H2,1H3,(H,16,18)/t8-/m0/s1
• InChIKey: YYURADFUQSECBT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[(2S)-1-hydroxypropan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[(2S)-1-hydroxypropan-2-yl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[(1S)-2-hydroxy-1-methylethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0151825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9148594
• LogD (pH = 7.4): 0.77703255
• Log P: 1.3363308
• Molar Refractivity: 65.6135 cm^3
• Polarizability: 26.703482 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.77
• LOG S: -1.53
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4