4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase ID: 113705
• Molecular Formular: C8H10N4S
• Molecular Mass: 194.2568
• Monoisotopic Mass: 194.06261734
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NN
• Canonical SMILES: NNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C8H10N4S/c1-4-5(2)13-8-6(4)7(12-9)10-3-11-8/h3H,9H2,1-2H3,(H,10,11,12)
• InChIKey: CQLQBEQLDPCGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine
• Synonyms: 4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine; 4-Hydrazino-5,6-dimethylthieno[2,3-d]pyrimidine; (5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-yl)-hydrazine

Database IDs

• CAS Number: 63894-54-2
• MDL Number: MFCD01628087
• PubChem SID: 162099069
• PubChem CID: 719979

CALCULATED PROPERTIES

• Acid pKa: 18.603188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.419733
• LogD (pH = 7.4): 2.4383624
• Log P: 2.4386046
• Molar Refractivity: 56.1327 cm^3
• Polarizability: 20.141796 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Partition Coefficient: 0.292
• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%; 95+%