3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 71823
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: s1c2c(CCCC2)c2c1ncnc2NN
• Canonical SMILES: NNc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C10H12N4S/c11-14-9-8-6-3-1-2-4-7(6)15-10(8)13-5-12-9/h5H,1-4,11H2,(H,12,13,14)
• InChIKey: RLYKRTXCPRRQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene; 3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene; 3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-Hydrazino-5,6,7,8-tetrahydro-[1]benzothieno[2,3-d]pyrimidine; 4-hydrazino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine; 4-hydrazinyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 40106-45-4
• MDL Number: MFCD00454415
• PubChem SID: 162037188
• PubChem CID: 731275

CALCULATED PROPERTIES

• Acid pKa: 18.567001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8457904
• LogD (pH = 7.4): 2.8637822
• Log P: 2.864016
• Molar Refractivity: 63.4555 cm^3
• Polarizability: 23.094168 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 97%