4-(3-chlorothiophen-2-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 40859
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: c1(c2nc(nc(c2)C)N)c(ccs1)Cl
• Canonical SMILES: Cc1nc(N)nc(c1)c1sccc1Cl
• InChI: InChI=1S/C9H8ClN3S/c1-5-4-7(13-9(11)12-5)8-6(10)2-3-14-8/h2-4H,1H3,(H2,11,12,13)
• InChIKey: NCCNGSGPPIHEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorothiophen-2-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(3-chlorothiophen-2-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(3-Chloro-2-thienyl)-6-methyl-2-pyrimidinamine

Database IDs

• CAS Number: 863305-81-1
• MDL Number: MFCD03791190
• PubChem SID: 162045622
• PubChem CID: 2763685

CALCULATED PROPERTIES

• Acid pKa: 16.537643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4387646
• LogD (pH = 7.4): 2.445152
• Log P: 2.445234
• Molar Refractivity: 58.4191 cm^3
• Polarizability: 22.95311 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 164 °C; 163-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%