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

• ChemBase ID: 48499
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(N2Cc3c(CC2)cccc3)c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H14N2O2/c18-15(19)13-6-3-8-16-14(13)17-9-7-11-4-1-2-5-12(11)10-17/h1-6,8H,7,9-10H2,(H,18,19)
• InChIKey: WSUVTBQSFHVPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2-[3,4-Dihydro-2(1H)-isoquinolinyl]nicotinic acid

Database IDs

• MDL Number: MFCD07379595
• PubChem SID: 162053262
• PubChem CID: 18401742

CALCULATED PROPERTIES

• Acid pKa: 2.425581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2142069
• LogD (pH = 7.4): 0.34759593
• Log P: 1.2572806
• Molar Refractivity: 73.8216 cm^3
• Polarizability: 27.20442 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false