methyl 2-amino-5-bromopyrimidine-4-carboxylate

• ChemBase ID: 68281
• Molecular Formular: C6H6BrN3O2
• Molecular Mass: 232.03474
• Monoisotopic Mass: 230.96433845
• SMILES: c1(nc(c(cn1)Br)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nc(N)ncc1Br
• InChI: InChI=1S/C6H6BrN3O2/c1-12-5(11)4-3(7)2-9-6(8)10-4/h2H,1H3,(H2,8,9,10)
• InChIKey: SKLATOCEDFADID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-bromopyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-bromopyrimidine-4-carboxylate
• Synonyms: Methyl 2-amino-5-bromopyrimidine-4-carboxylate

Database IDs

• CAS Number: 1034737-23-9
• MDL Number: MFCD09966084
• PubChem SID: 162034013
• PubChem CID: 23657888

CALCULATED PROPERTIES

• Acid pKa: 15.703888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8576451
• LogD (pH = 7.4): 0.8576751
• Log P: 0.85767543
• Molar Refractivity: 46.6448 cm^3
• Polarizability: 17.255442 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%