2-chloro-5-(pyridin-3-yl)pyrimidine

• ChemBase ID: 249137
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: c1(ncc(cn1)c1cnccc1)Cl
• Canonical SMILES: Clc1ncc(cn1)c1cccnc1
• InChI: InChI=1S/C9H6ClN3/c10-9-12-5-8(6-13-9)7-2-1-3-11-4-7/h1-6H
• InChIKey: BBTYKBWCTGBYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-(pyridin-3-yl)pyrimidine
• Synonyms: 2-chloro-5-(pyridin-3-yl)pyrimidine

Database IDs

• MDL Number: MFCD15475287
• PubChem SID: 164305047
• PubChem CID: 46315373

CALCULATED PROPERTIES

• Polarizability: 20.586119 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3480948
• LogD (pH = 7.4): 1.3873093
• Log P: 1.3878387
• Molar Refractivity: 51.2002 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.917

Product Information

• Purity: 95%