2-[(5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 727811
• Molecular Formular: C14H14ClNOS
• Molecular Mass: 279.78506
• Monoisotopic Mass: 279.04846275
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C14H14ClNOS/c15-14-6-5-11(18-14)8-16-7-10-3-1-2-4-12(10)13(17)9-16/h1-6,13,17H,7-9H2
• InChIKey: UFWHIWAYXXBSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(5-chloro-2-thienyl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1177077
• LogD (pH = 7.4): 3.3442094
• Log P: 3.44293
• Molar Refractivity: 74.585 cm^3
• Polarizability: 29.269857 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.62
• LOG S: -2.45
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2