5-bromo-N-methylpyrimidin-2-amine

• ChemBase ID: 91835
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: n1c(ncc(c1)Br)NC
• Canonical SMILES: CNc1ncc(cn1)Br
• InChI: InChI=1S/C5H6BrN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)
• InChIKey: UDQGIOYIJKRLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-methylpyrimidin-2-amine
• Synonyms: 5-Bromo-N-methylpyrimidin-2-amine; 5-Bromo-2-(methylamino)pyrimidine; 5-bromo-N-methylpyrimidin-2-amine

Database IDs

• CAS Number: 31402-54-7
• MDL Number: MFCD07368227
• PubChem SID: 162078533
• PubChem CID: 13098184

CALCULATED PROPERTIES

• Acid pKa: 16.44554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96971065
• LogD (pH = 7.4): 0.97004795
• Log P: 0.97005224
• Molar Refractivity: 40.4849 cm^3
• Polarizability: 14.480962 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.411

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 98%