2-[(2H4)pyridin-2-yl](2H2)acetic acid hydrochloride

• ChemBase ID: 177169
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1cnc(cc1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1ccccn1.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-[(^2H₄)pyridin-2-yl](^2H₂)acetic acid hydrochloride
• IUPAC Traditional name: (^2H₄)pyridin-2-yl(^2H₂)acetic acid hydrochloride
• Synonyms: 2-Pyridineacetic Acid-d6 Hydrochloride; 2-(Pyridin-2-yl)acetic Acid-d6 Hydrochloride; 2-Pyridylacetic Acid-d6 Hydrochloride

Database IDs

• PubChem SID: 164233079
• PubChem CID: 71751890

CALCULATED PROPERTIES

• Acid pKa: 3.346685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9895137
• LogD (pH = 7.4): -2.4912267
• Log P: -0.23663536
• Molar Refractivity: 34.8367 cm^3
• Polarizability: 13.666822 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Pyridine
• Apperance: Off-White Solid
• Melting Point: >123°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P991752

Used in nucleophilic substitution.

REFERENCES

• Genicot, C., et al.: Bioorg. Med. Chem. Lett., 13, 437 (2003)