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

• ChemBase ID: 48421
• Molecular Formular: C13H12ClN3
• Molecular Mass: 245.70748
• Monoisotopic Mass: 245.07197508
• SMILES: N1(c2nc(Cl)cnc2)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1cncc(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H12ClN3/c14-12-7-15-8-13(16-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2
• InChIKey: PBCVOCWGHNZTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561865
• PubChem SID: 162053184
• PubChem CID: 10083247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8289835
• LogD (pH = 7.4): 2.8289857
• Log P: 2.828986
• Molar Refractivity: 70.2746 cm^3
• Polarizability: 25.929735 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false