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

• ChemBase ID: 48473
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1(c2cc(C(=O)O)ccn2)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H14N2O2/c18-15(19)12-5-7-16-14(9-12)17-8-6-11-3-1-2-4-13(11)10-17/h1-5,7,9H,6,8,10H2,(H,18,19)
• InChIKey: GXDLFEGQBNSHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12622004
• PubChem SID: 162053236
• PubChem CID: 28400591

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 0.8934926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1837497
• LogD (pH = 7.4): 0.7643938
• Log P: 1.1929709
• Molar Refractivity: 73.8216 cm^3
• Polarizability: 27.203484 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false