3-amino-5-methylpyrazine-2-carboxylic acid

• ChemBase ID: 291648
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: O=C(c1ncc(C)nc1N)O
• Canonical SMILES: Cc1cnc(c(n1)N)C(=O)O
• InChI: InChI=1S/C6H7N3O2/c1-3-2-8-4(6(10)11)5(7)9-3/h2H,1H3,(H2,7,9)(H,10,11)
• InChIKey: VUWIQUHYWDRRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-methylpyrazine-2-carboxylic acid
• Synonyms: 3-Amino-5-methylpyrazine-2-carboxylic acid

Database IDs

• CAS Number: 6761-50-8
• MDL Number: MFCD15144386
• PubChem SID: 180677179
• PubChem CID: 279233

CALCULATED PROPERTIES

• Acid pKa: 4.1498137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.292125
• LogD (pH = 7.4): -2.9736397
• Log P: 0.12823594
• Molar Refractivity: 38.2338 cm^3
• Polarizability: 13.889127 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%