5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid

• ChemBase ID: 61854
• Molecular Formular: C6H6BrN3O2
• Molecular Mass: 232.03474
• Monoisotopic Mass: 230.96433845
• SMILES: c1(nc(ncc1Br)NC)C(=O)O
• Canonical SMILES: CNc1ncc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H6BrN3O2/c1-8-6-9-2-3(7)4(10-6)5(11)12/h2H,1H3,(H,11,12)(H,8,9,10)
• InChIKey: AQUFIBNHFBBGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid
• Synonyms: 5-Bromo-2-(methylamino)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09837146
• PubChem SID: 162027593
• PubChem CID: 43829306

CALCULATED PROPERTIES

• Acid pKa: 3.9584553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5706867
• LogD (pH = 7.4): -2.187915
• Log P: 1.0134854
• Molar Refractivity: 47.3691 cm^3
• Polarizability: 17.03804 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 174 °C; 173-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%