2-(6-chloropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 48696
• Molecular Formular: C14H13ClN2
• Molecular Mass: 244.71942
• Monoisotopic Mass: 244.07672611
• SMILES: N1(c2nc(Cl)ccc2)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1cccc(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H13ClN2/c15-13-6-3-7-14(16-13)17-9-8-11-4-1-2-5-12(11)10-17/h1-7H,8-10H2
• InChIKey: QAAFMHSDVAMJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(6-chloropyridin-2-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(6-Chloro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD13561967
• PubChem SID: 162053459
• PubChem CID: 53408781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0462594
• LogD (pH = 7.4): 4.0466533
• Log P: 4.046658
• Molar Refractivity: 72.4315 cm^3
• Polarizability: 26.804398 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false