methyl 5-aminopyrazine-2-carboxylate hydrochloride

• ChemBase ID: 63347
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: c1c(C(=O)OC)ncc(N)n1.Cl
• Canonical SMILES: COC(=O)c1cnc(cn1)N.Cl
• InChI: InChI=1S/C6H7N3O2.ClH/c1-11-6(10)4-2-9-5(7)3-8-4;/h2-3H,1H3,(H2,7,9);1H
• InChIKey: RYFJIGRZNJMIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-aminopyrazine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-aminopyrazine-2-carboxylate hydrochloride
• Synonyms: 5-Aminopyrazine-2-carboxylic acid methyl ester hydrochloride

Database IDs

• CAS Number: 13924-94-2
• MDL Number: MFCD18425624
• PubChem SID: 162029086
• PubChem CID: 57415894

CALCULATED PROPERTIES

• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.644356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50724393
• LogD (pH = 7.4): -0.50724024
• Log P: -0.5072402
• Molar Refractivity: 38.4114 cm^3
• Polarizability: 14.192512 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%