5-bromo-4-methylpyrimidin-2-amine

• ChemBase ID: 65740
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1(cnc(nc1C)N)Br
• Canonical SMILES: Nc1ncc(c(n1)C)Br
• InChI: InChI=1S/C5H6BrN3/c1-3-4(6)2-8-5(7)9-3/h2H,1H3,(H2,7,8,9)
• InChIKey: LPQVTZJEIXYDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-methylpyrimidin-2-amine
• Synonyms: 2-Amino-4-methyl-5-bromopyrimidine; 2-Amino-5-bromo-4-methylpyrimidine; 2-Amino-5-bromo-4-methylpyrimidine; 2-氨基-5-溴-4-甲基嘧啶; 2-氨基-5-溴-4-甲基吡啶

Database IDs

• CAS Number: 17321-93-6
• MDL Number: MFCD00094469
• PubChem SID: 162031479
• PubChem CID: 18616196

CALCULATED PROPERTIES

• Acid pKa: 16.66924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7937072
• LogD (pH = 7.4): 0.7996421
• Log P: 0.7997183
• Molar Refractivity: 39.583 cm^3
• Polarizability: 14.414283 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C; 192-194°C; 196-200 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C5H6BrN3

DETAILS

Sigma Aldrich - 715085

Packaging
1 g in glass bottle