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

• ChemBase ID: 48365
• Molecular Formular: C13H12ClN3
• Molecular Mass: 245.70748
• Monoisotopic Mass: 245.07197508
• SMILES: N1(c2cc(ncn2)Cl)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ncnc(c1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H12ClN3/c14-12-7-13(16-9-15-12)17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7,9H,5-6,8H2
• InChIKey: VFUDDEGKULGUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10000665
• PubChem SID: 162053128
• PubChem CID: 53362923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3399637
• LogD (pH = 7.4): 3.3408096
• Log P: 3.3408203
• Molar Refractivity: 71.2527 cm^3
• Polarizability: 25.916355 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