2-{4-hydrazinyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine

• ChemBase ID: 277635
• Molecular Formular: C12H13N5
• Molecular Mass: 227.26512
• Monoisotopic Mass: 227.11709544
• SMILES: n1c(nc2c(c1NN)CCC2)c1ncccc1
• Canonical SMILES: NNc1nc(nc2c1CCC2)c1ccccn1
• InChI: InChI=1S/C12H13N5/c13-17-11-8-4-3-6-9(8)15-12(16-11)10-5-1-2-7-14-10/h1-2,5,7H,3-4,6,13H2,(H,15,16,17)
• InChIKey: SZSKZFXZKKASQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-hydrazinyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 2-{4-hydrazinyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine
• Synonyms: 2-{4-hydrazinyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}pyridine

Database IDs

• MDL Number: MFCD17046871
• PubChem SID: 164333545
• PubChem CID: 54594697

CALCULATED PROPERTIES

• Acid pKa: 19.56195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3768404
• LogD (pH = 7.4): 2.395333
• Log P: 2.3955736
• Molar Refractivity: 78.0821 cm^3
• Polarizability: 25.123842 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%