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

• ChemBase ID: 53138
• Molecular Formular: C7H7ClN2
• Molecular Mass: 154.59688
• Monoisotopic Mass: 154.02977591
• SMILES: c12c(ncnc1Cl)CCC2
• Canonical SMILES: Clc1ncnc2c1CCC2
• InChI: InChI=1S/C7H7ClN2/c8-7-5-2-1-3-6(5)9-4-10-7/h4H,1-3H2
• InChIKey: QFBRTAZCGKXPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83942-13-6
• MDL Number: MFCD12755922
• PubChem SID: 162057901
• PubChem CID: 13312449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7554797
• LogD (pH = 7.4): 1.7555578
• Log P: 1.7555588
• Molar Refractivity: 41.0458 cm^3
• Polarizability: 15.138912 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.452

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%