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

• ChemBase ID: 40569
• Molecular Formular: C8H6BrN3S
• Molecular Mass: 256.12234
• Monoisotopic Mass: 254.94658021
• SMILES: c1(sc(cc1)Br)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1ccc(s1)Br
• InChI: InChI=1S/C8H6BrN3S/c9-7-2-1-6(13-7)5-3-4-11-8(10)12-5/h1-4H,(H2,10,11,12)
• InChIKey: KXVXIEVIIDZAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromothiophen-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(5-bromothiophen-2-yl)pyrimidin-2-amine
• Synonyms: 4-(5-bromothiophen-2-yl)pyrimidin-2-amine; 4-(5-Bromo-2-thienyl)-2-pyrimidinamine

Database IDs

• CAS Number: 855308-66-6
• MDL Number: MFCD03617980
• PubChem SID: 162045332
• PubChem CID: 2763548

CALCULATED PROPERTIES

• Acid pKa: 16.396729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6421115
• LogD (pH = 7.4): 2.6445367
• Log P: 2.644568
• Molar Refractivity: 55.8055 cm^3
• Polarizability: 22.136131 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%