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

• ChemBase ID: 54627
• Molecular Formular: C7H6Cl2N2
• Molecular Mass: 189.04194
• Monoisotopic Mass: 187.99080356
• SMILES: n1c(c2c(nc1Cl)CCC2)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)CCC2
• InChI: InChI=1S/C7H6Cl2N2/c8-6-4-2-1-3-5(4)10-7(9)11-6/h1-3H2
• InChIKey: GDHHAOFBLGZCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5466-43-3
• MDL Number: MFCD09750204
• PubChem SID: 162059390
• PubChem CID: 231331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.664109
• LogD (pH = 7.4): 2.6641092
• Log P: 2.6641092
• Molar Refractivity: 46.5444 cm^3
• Polarizability: 17.19824 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79 °C; 77-79°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%