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

• ChemBase ID: 230471
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: c12c(c3c(s1)CCC3)c(ncn2)NN
• Canonical SMILES: NNc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C9H10N4S/c10-13-8-7-5-2-1-3-6(5)14-9(7)12-4-11-8/h4H,1-3,10H2,(H,11,12,13)
• InChIKey: VZXTYNJVVIGIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 303798-10-9
• MDL Number: MFCD00572403
• PubChem SID: 164286381
• PubChem CID: 722717

CALCULATED PROPERTIES

• Acid pKa: 18.566744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4012299
• LogD (pH = 7.4): 2.4192135
• Log P: 2.4194474
• Molar Refractivity: 58.8545 cm^3
• Polarizability: 21.25725 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%