4-chloro-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidine

• ChemBase ID: 236646
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: c12c(ncnc1CCCCC2)Cl
• Canonical SMILES: Clc1ncnc2c1CCCCC2
• InChI: InChI=1S/C9H11ClN2/c10-9-7-4-2-1-3-5-8(7)11-6-12-9/h6H,1-5H2
• InChIKey: NGAFCKBFBZWLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidine
• IUPAC Traditional name: 4-chloro-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidine
• Synonyms: 4-chloro-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidine

Database IDs

• MDL Number: MFCD18336609
• PubChem SID: 164292556
• PubChem CID: 63350898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6446161
• LogD (pH = 7.4): 2.644695
• Log P: 2.6446962
• Molar Refractivity: 50.2478 cm^3
• Polarizability: 18.805422 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.57

Product Information

• Purity: 95%