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

• ChemBase ID: 240973
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: n1c(nc2c(c1Cl)CCC2)C1CC1
• Canonical SMILES: Clc1nc(nc2c1CCC2)C1CC1
• InChI: InChI=1S/C10H11ClN2/c11-9-7-2-1-3-8(7)12-10(13-9)6-4-5-6/h6H,1-5H2
• InChIKey: LZKKMLZMVNHKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14653615
• PubChem SID: 164296883
• PubChem CID: 61382114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0063095
• LogD (pH = 7.4): 3.0065746
• Log P: 3.0065782
• Molar Refractivity: 53.0694 cm^3
• Polarizability: 19.845163 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%