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

• ChemBase ID: 309569
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: n1c(c2c(nc1C)CCC2)Cl
• Canonical SMILES: Cc1nc(Cl)c2c(n1)CCC2
• InChI: InChI=1S/C8H9ClN2/c1-5-10-7-4-2-3-6(7)8(9)11-5/h2-4H2,1H3
• InChIKey: LAXXXFLVHDQNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118802-40-7
• MDL Number: MFCD14648013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2906704
• LogD (pH = 7.4): 2.291372
• Log P: 2.291381
• Molar Refractivity: 45.6702 cm^3
• Polarizability: 16.896357 Å^3
• Polar Surface Area: 25.78 Å^2