4-(3-chlorothiophen-2-yl)pyrimidin-2-amine

• ChemBase ID: 40571
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: c1(c2nc(ncc2)N)c(ccs1)Cl
• Canonical SMILES: Nc1nccc(n1)c1sccc1Cl
• InChI: InChI=1S/C8H6ClN3S/c9-5-2-4-13-7(5)6-1-3-11-8(10)12-6/h1-4H,(H2,10,11,12)
• InChIKey: WDEVLKIHBBWXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 855308-67-7
• MDL Number: MFCD03791168
• PubChem SID: 162045334
• PubChem CID: 2763550

CALCULATED PROPERTIES

• Acid pKa: 16.354162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3126123
• LogD (pH = 7.4): 2.3138483
• Log P: 2.313864
• Molar Refractivity: 53.8276 cm^3
• Polarizability: 21.193392 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 153 °C; 152-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%