2-chloro-4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase ID: 112885
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1(nc2c(c(n1)C)CCC2)Cl
• Canonical SMILES: Clc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C8H9ClN2/c1-5-6-3-2-4-7(6)11-8(9)10-5/h2-4H2,1H3
• InChIKey: NBDRJKOKVCELFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC Traditional name: 2-chloro-4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• Synonyms: 2-chloro-4-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

Database IDs

• CAS Number: 83939-58-6
• MDL Number: MFCD14584769
• PubChem SID: 162098266
• PubChem CID: 13111243

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.9712553
• LogD (pH = 7.4): 1.9712574
• Log P: 1.9712574
• Molar Refractivity: 45.2698 cm^3
• Polarizability: 16.952568 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 72 - 73 °C

Product Information

• Purity: >95%