2-(2-chloropyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 48552
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)c1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H13ClN2O/c16-14-13(6-3-8-17-14)15(19)18-9-7-11-4-1-2-5-12(11)10-18/h1-6,8H,7,9-10H2
• InChIKey: QDKPTCHYUCZQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(2-chloropyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: (2-Chloro-3-pyridinyl)[3,4-dihydro-2(1H)-isoquinolinyl]methanone

Database IDs

• MDL Number: MFCD01328521
• PubChem SID: 162053315
• PubChem CID: 5146082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.642148
• LogD (pH = 7.4): 2.6421492
• Log P: 2.6421492
• Molar Refractivity: 76.5612 cm^3
• Polarizability: 28.595535 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false