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

• ChemBase ID: 41165
• Molecular Formular: C8H6BrN3S
• Molecular Mass: 256.12234
• Monoisotopic Mass: 254.94658021
• SMILES: c1(c2nc(ncc2)N)c(ccs1)Br
• Canonical SMILES: Nc1nccc(n1)c1sccc1Br
• InChI: InChI=1S/C8H6BrN3S/c9-5-2-4-13-7(5)6-1-3-11-8(10)12-6/h1-4H,(H2,10,11,12)
• InChIKey: WQDYKJLLDIMPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886360-54-9
• MDL Number: MFCD03791202
• PubChem SID: 162045928
• PubChem CID: 2763832

CALCULATED PROPERTIES

• Acid pKa: 16.363308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4771638
• LogD (pH = 7.4): 2.478554
• Log P: 2.478572
• Molar Refractivity: 56.6456 cm^3
• Polarizability: 22.106806 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 147 °C; 146-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%