4-(5-chlorothiophen-2-yl)pyrimidin-2-amine

• ChemBase ID: 40568
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: c1(sc(cc1)Cl)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1ccc(s1)Cl
• InChI: InChI=1S/C8H6ClN3S/c9-7-2-1-6(13-7)5-3-4-11-8(10)12-5/h1-4H,(H2,10,11,12)
• InChIKey: MBRAZDYXAMJHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophen-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(5-chlorothiophen-2-yl)pyrimidin-2-amine
• Synonyms: 4-(5-Chloro-2-thienyl)-2-pyrimidinamine

Database IDs

• CAS Number: 855308-65-5
• MDL Number: MFCD03617979
• PubChem SID: 162045331
• PubChem CID: 2763547

CALCULATED PROPERTIES

• Acid pKa: 16.398117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.477262
• LogD (pH = 7.4): 2.4798272
• Log P: 2.4798598
• Molar Refractivity: 52.9875 cm^3
• Polarizability: 21.226131 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%