4-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine

• ChemBase ID: 269087
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: n1c(nc2c(c1Cl)CCC2)c1ccncc1
• Canonical SMILES: Clc1nc(nc2c1CCC2)c1ccncc1
• InChI: InChI=1S/C12H10ClN3/c13-11-9-2-1-3-10(9)15-12(16-11)8-4-6-14-7-5-8/h4-7H,1-3H2
• InChIKey: XIGLFRAOBNYSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 4-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine
• Synonyms: 4-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine

Database IDs

• MDL Number: MFCD14653618
• PubChem SID: 164324997
• PubChem CID: 50988839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.898164
• LogD (pH = 7.4): 2.9009182
• Log P: 2.9009535
• Molar Refractivity: 74.3 cm^3
• Polarizability: 24.488976 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%