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

• ChemBase ID: 558199
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: c1(c2cc(c(C(=O)O)cc2)C)c2c(CNCC2)ccc1
• Canonical SMILES: OC(=O)c1ccc(cc1C)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H17NO2/c1-11-9-12(5-6-14(11)17(19)20)15-4-2-3-13-10-18-8-7-16(13)15/h2-6,9,18H,7-8,10H2,1H3,(H,19,20)
• InChIKey: PGIMLVXUYCWKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9401011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90881157
• LogD (pH = 7.4): 0.9149463
• Log P: 0.9168989
• Molar Refractivity: 80.0492 cm^3
• Polarizability: 31.640047 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.05
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2