2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

• ChemBase ID: 785213
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(c2cc(c(cc2)O)C)c2c(CNCC2)ccc1
• Canonical SMILES: Cc1cc(ccc1O)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H17NO/c1-11-9-12(5-6-16(11)18)14-4-2-3-13-10-17-8-7-15(13)14/h2-6,9,17-18H,7-8,10H2,1H3
• InChIKey: FSFNIABSGXQVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• IUPAC Traditional name: 2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• Synonyms: 2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.314979
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.26563597
• LogD (pH = 7.4): 1.4093746
• Log P: 3.131547
• Molar Refractivity: 74.7739 cm^3
• Polarizability: 29.983839 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.85
• LOG S: -1.79
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1