2-(carboxymethyl)pyridin-1-ium chloride

• ChemBase ID: 301970
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1cc[nH+]c(c1)CC(=O)O.[Cl-]
• Canonical SMILES: OC(=O)Cc1cccc[nH+]1.[Cl-]
• InChI: InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-3-1-2-4-8-6;/h1-4H,5H2,(H,9,10);1H
• InChIKey: MQVISALTZUNQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)pyridin-1-ium chloride
• IUPAC Traditional name: 2-(carboxymethyl)pyridin-1-ium chloride
• Synonyms: 2-Pyridylacetic acid hydrochloride; 2-Pyridineacetic acid hydrochloride; 2-吡啶基乙酸 盐酸盐

Database IDs

• CAS Number: 16179-97-8
• EC Number: 240-316-8
• MDL Number: MFCD00012812
• Beilstein Number: 3696607

CALCULATED PROPERTIES

• Acid pKa: 3.346685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9895137
• LogD (pH = 7.4): -2.4912267
• Log P: -0.23663536
• Molar Refractivity: 36.3449 cm^3
• Polarizability: 13.877202 Å^3
• Polar Surface Area: 51.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 130°C dec.

Safety Information

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

Product Information

• Purity: 99%