5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 42395
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: n1(c2ncc(cn2)Br)c(ccc1C)C
• Canonical SMILES: Brc1cnc(nc1)n1c(C)ccc1C
• InChI: InChI=1S/C10H10BrN3/c1-7-3-4-8(2)14(7)10-12-5-9(11)6-13-10/h3-6H,1-2H3
• InChIKey: XYZFEPXCFRSNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(2,5-dimethylpyrrol-1-yl)pyrimidine
• Synonyms: 5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyrimidine

Database IDs

• CAS Number: 478258-81-0
• MDL Number: MFCD02082433
• PubChem SID: 162047158
• PubChem CID: 3276508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8579137
• LogD (pH = 7.4): 2.8579154
• Log P: 2.8579154
• Molar Refractivity: 70.3429 cm^3
• Polarizability: 22.191456 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%