3-amino-6-chloropyrazine-2-carboxylic acid

• ChemBase ID: 68214
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(c(ncc(n1)Cl)N)C(=O)O
• Canonical SMILES: Clc1cnc(c(n1)C(=O)O)N
• InChI: InChI=1S/C5H4ClN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11)
• InChIKey: TZEPSUWOCPVNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-6-chloropyrazine-2-carboxylic acid
• Synonyms: 3-Amino-6-chloropyrazine-2-carboxylic acid

Database IDs

• CAS Number: 2727-13-1
• MDL Number: MFCD10697761
• PubChem SID: 162033946
• PubChem CID: 12319185

CALCULATED PROPERTIES

• Acid pKa: 3.900968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7837787
• LogD (pH = 7.4): -2.3920577
• Log P: 0.8210876
• Molar Refractivity: 39.5084 cm^3
• Polarizability: 14.191903 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%