4-hydrazinyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 118871
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: c12c(csc1ncnc2NN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc2c1c(NN)ncn2
• InChI: InChI=1S/C13H12N4OS/c1-18-9-4-2-8(3-5-9)10-6-19-13-11(10)12(17-14)15-7-16-13/h2-7H,14H2,1H3,(H,15,16,17)
• InChIKey: KGJCATQLZRJMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-hydrazino-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD05270872
• PubChem SID: 162102954
• PubChem CID: 2103998

CALCULATED PROPERTIES

• Acid pKa: 18.28549
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.74662
• LogD (pH = 7.4): 2.7684774
• Log P: 2.7688766
• Molar Refractivity: 77.6346 cm^3
• Polarizability: 30.082481 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.182
• Hydrophobicity(logP): 3.169

Product Information

• Purity: 95%; 95+%