5-chloropyrazine-2-carboxylic acid

• ChemBase ID: 50512
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(ncc(nc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(cn1)Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
• InChIKey: FXJOTWLLDJYKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-chloropyrazine-2-carboxylic acid
• Synonyms: 5-Chloropyrazine-2-carboxylic acid; 5-Chloropyrazine-2-carboxylic acid; 2-Carboxy-5-chloropyrazine; 5-氯吡嗪-2-羧酸

Database IDs

• CAS Number: 36070-80-1
• MDL Number: MFCD09033269
• PubChem SID: 162055275
• PubChem CID: 465472

CALCULATED PROPERTIES

• Acid pKa: 3.4930344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5929716
• LogD (pH = 7.4): -2.9719458
• Log P: 0.40555605
• Molar Refractivity: 34.4945 cm^3
• Polarizability: 13.025071 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-160°C; 150-160°C
• Hydrophobicity(logP): 0.829

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%