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

• ChemBase ID: 250634
• Molecular Formular: C9H12N4S
• Molecular Mass: 208.28338
• Monoisotopic Mass: 208.0782674
• SMILES: c12c(sc(c2C)C)nc(nc1NN)C
• Canonical SMILES: NNc1nc(C)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C9H12N4S/c1-4-5(2)14-9-7(4)8(13-10)11-6(3)12-9/h10H2,1-3H3,(H,11,12,13)
• InChIKey: CMPBIWVMOPSFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-2,5,6-trimethylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-2,5,6-trimethylthieno[2,3-d]pyrimidine
• Synonyms: 4-hydrazino-2,5,6-trimethylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 77995-55-2
• MDL Number: MFCD05863655
• PubChem SID: 164306544
• PubChem CID: 3387130

CALCULATED PROPERTIES

• Acid pKa: 18.900257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.795097
• LogD (pH = 7.4): 2.904641
• Log P: 2.9062293
• Molar Refractivity: 60.7571 cm^3
• Polarizability: 21.901985 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%