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

• ChemBase ID: 271711
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: n1c(nc2c(c1Cl)CCC2)c1ncccc1
• Canonical SMILES: Clc1nc(nc2c1CCC2)c1ccccn1
• InChI: InChI=1S/C12H10ClN3/c13-11-8-4-3-6-9(8)15-12(16-11)10-5-1-2-7-14-10/h1-2,5,7H,3-4,6H2
• InChIKey: YLKHHGBJFMFKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14653622
• PubChem SID: 164327621
• PubChem CID: 50988840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2880101
• LogD (pH = 7.4): 3.288066
• Log P: 3.2880666
• Molar Refractivity: 73.928 cm^3
• Polarizability: 24.497822 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%