3-hydrazinyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 233363
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: c12c(sc3c2CCCC3)nc(nc1NN)C
• Canonical SMILES: NNc1nc(C)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C11H14N4S/c1-6-13-10(15-12)9-7-4-2-3-5-8(7)16-11(9)14-6/h2-5,12H2,1H3,(H,13,14,15)
• InChIKey: IAVYMPZJWVYGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77995-54-1
• MDL Number: MFCD00449101
• PubChem SID: 164289273
• PubChem CID: 699525

CALCULATED PROPERTIES

• Acid pKa: 18.86356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.170504
• LogD (pH = 7.4): 3.274771
• Log P: 3.2762733
• Molar Refractivity: 68.0799 cm^3
• Polarizability: 24.854979 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.412

Product Information

• Purity: 95%