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

• ChemBase ID: 41166
• Molecular Formular: C9H8BrN3S
• Molecular Mass: 270.14892
• Monoisotopic Mass: 268.96223027
• SMILES: c1(c2nc(nc(c2)C)N)c(ccs1)Br
• Canonical SMILES: Cc1nc(N)nc(c1)c1sccc1Br
• InChI: InChI=1S/C9H8BrN3S/c1-5-4-7(13-9(11)12-5)8-6(10)2-3-14-8/h2-4H,1H3,(H2,11,12,13)
• InChIKey: KUTYUJWSFOAFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886360-55-0
• MDL Number: MFCD03791203
• PubChem SID: 162045929
• PubChem CID: 2763833

CALCULATED PROPERTIES

• Acid pKa: 16.546968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.602655
• LogD (pH = 7.4): 2.6098495
• Log P: 2.609942
• Molar Refractivity: 61.2371 cm^3
• Polarizability: 23.85239 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 154 °C; 153-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%