3-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine

• ChemBase ID: 268798
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: n1c(nc2c(c1Cl)CCC2)c1cnccc1
• Canonical SMILES: Clc1nc(nc2c1CCC2)c1cccnc1
• InChI: InChI=1S/C12H10ClN3/c13-11-9-4-1-5-10(9)15-12(16-11)8-3-2-6-14-7-8/h2-3,6-7H,1,4-5H2
• InChIKey: SCTJKAUVNFUNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 3-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine
• Synonyms: 3-{4-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine

Database IDs

• MDL Number: MFCD14653619
• PubChem SID: 164324708
• PubChem CID: 47003418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8922384
• LogD (pH = 7.4): 2.9008424
• Log P: 2.9009535
• Molar Refractivity: 74.3 cm^3
• Polarizability: 24.490864 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%