5-chloro-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxylic acid

• ChemBase ID: 326938
• Molecular Formular: C15H13ClN2O2
• Molecular Mass: 288.72892
• Monoisotopic Mass: 288.06655535
• SMILES: c1(ncc(C(=O)O)cc1Cl)c1c2c(CNCC2)ccc1
• Canonical SMILES: Clc1cc(cnc1c1cccc2c1CCNC2)C(=O)O
• InChI: InChI=1S/C15H13ClN2O2/c16-13-6-10(15(19)20)8-18-14(13)12-3-1-2-9-7-17-5-4-11(9)12/h1-3,6,8,17H,4-5,7H2,(H,19,20)
• InChIKey: CRJRVKWFCXYWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7153606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1713867
• LogD (pH = 7.4): 0.17301628
• Log P: 0.17543969
• Molar Refractivity: 77.2839 cm^3
• Polarizability: 30.832468 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.42
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2