1-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 48367
• Molecular Formular: C13H12ClN3
• Molecular Mass: 245.70748
• Monoisotopic Mass: 245.07197508
• SMILES: N1(c2cc(ncn2)Cl)c2c(CCC1)cccc2
• Canonical SMILES: Clc1ncnc(c1)N1CCCc2c1cccc2
• InChI: InChI=1S/C13H12ClN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h1-2,4,6,8-9H,3,5,7H2
• InChIKey: VBWONGKZZIQGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-(6-chloropyrimidin-4-yl)-3,4-dihydro-2H-quinoline
• Synonyms: 1-(6-Chloro-4-pyrimidinyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD13329237
• PubChem SID: 162053130
• PubChem CID: 53408196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6163967
• LogD (pH = 7.4): 3.616473
• Log P: 3.616474
• Molar Refractivity: 70.1954 cm^3
• Polarizability: 25.917461 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