12-hydrazinyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 233362
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: c12c(sc3c2CCC3)nc(nc1NN)C
• Canonical SMILES: NNc1nc(C)nc2c1c1CCCc1s2
• InChI: InChI=1S/C10H12N4S/c1-5-12-9(14-11)8-6-3-2-4-7(6)15-10(8)13-5/h2-4,11H2,1H3,(H,12,13,14)
• InChIKey: PAMICLQMEJRJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydrazinyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-hydrazinyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-hydrazino-2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD00572402
• PubChem SID: 164289272
• PubChem CID: 789820

CALCULATED PROPERTIES

• Acid pKa: 18.8633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7503023
• LogD (pH = 7.4): 2.8545325
• Log P: 2.856034
• Molar Refractivity: 63.4789 cm^3
• Polarizability: 23.017143 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.853

Product Information

• Purity: 95%