4-(3-iodo-1H-pyrazol-4-yl)-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 68346
• Molecular Formular: C8H7IN4S
• Molecular Mass: 318.13745
• Monoisotopic Mass: 317.94361524
• SMILES: c1(nc(ccn1)c1c(n[nH]c1)I)SC
• Canonical SMILES: CSc1nccc(n1)c1c[nH]nc1I
• InChI: InChI=1S/C8H7IN4S/c1-14-8-10-3-2-6(12-8)5-4-11-13-7(5)9/h2-4H,1H3,(H,11,13)
• InChIKey: XBRURAHDFBJPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-iodo-1H-pyrazol-4-yl)-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-(3-iodo-1H-pyrazol-4-yl)-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-(3-Iodo-1H-pyrazol-4-yl)-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 1111638-74-4
• MDL Number: MFCD12756165
• PubChem SID: 162034077
• PubChem CID: 46864160

CALCULATED PROPERTIES

• Acid pKa: 13.00784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.65549
• LogD (pH = 7.4): 2.6555288
• Log P: 2.6555305
• Molar Refractivity: 66.9494 cm^3
• Polarizability: 26.432993 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%