3-chloropyrazine-2-carboxylic acid

• ChemBase ID: 66871
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(c(nccn1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H,9,10)
• InChIKey: PMRPVXLESNMKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-chloropyrazine-2-carboxylic acid
• Synonyms: 3-Chloropyrazine-2-carboxylic acid; 3-Chloro-pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 27398-39-6
• MDL Number: MFCD01318438
• PubChem SID: 162032607
• PubChem CID: 1501900

CALCULATED PROPERTIES

• Acid pKa: 3.0806627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9847602
• LogD (pH = 7.4): -3.0589087
• Log P: 0.40555605
• Molar Refractivity: 34.4945 cm^3
• Polarizability: 13.038799 Å^3
• Polar Surface Area: 63.08 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%