methyl 3-amino-6-iodopyrazine-2-carboxylate

• ChemBase ID: 66829
• Molecular Formular: C6H6IN3O2
• Molecular Mass: 279.03521
• Monoisotopic Mass: 278.95047445
• SMILES: c1(c(ncc(n1)I)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(I)cnc1N
• InChI: InChI=1S/C6H6IN3O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3,(H2,8,9)
• InChIKey: FDLARAKNPMCCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-iodopyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-iodopyrazine-2-carboxylate
• Synonyms: Methyl 3-amino-6-iodopyrazine-2-carboxylate; 3-Amino-6-iodopyrazine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 1458-16-8
• MDL Number: MFCD09909640
• PubChem SID: 162032565
• PubChem CID: 11087124

CALCULATED PROPERTIES

• Acid pKa: 16.374514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1042912
• LogD (pH = 7.4): 1.1042919
• Log P: 1.1042919
• Molar Refractivity: 51.482 cm^3
• Polarizability: 19.710484 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+%; 97%