2-(pyridin-2-yl)acetic acid hydrochloride

• ChemBase ID: 69585
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: C(=O)(Cc1ccccn1)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-(pyridin-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: pyridin-2-ylacetic acid hydrochloride
• Synonyms: 2-Pyridineacetic acid hydrochloride; 2-(Pyridin-2-yl)acetic Acid Hydrochloride; 2-Pyridineacetic acid hydrochloride; 2-Pyridylacetic acid hydrochloride; 2-Pyridylacetic acid hydrochloride; 2-(Pyridin-2-yl)acetic acid hydrochloride; pyridin-2-ylacetic acid hydrochloride; 2-吡啶乙酸 盐酸盐; 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
• PubChem SID: 24898779; 162035311
• PubChem CID: 85317

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: 13.644077 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 129 - 131°C; 135 °C (dec.)(lit.); 158-160°C
• Hydrophobicity(logP): -0.083

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95%; 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H7NO2 · HCl

DETAILS

Sigma Aldrich - P65606

Packaging
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - P991750

Used in nucleophilic substitution.

REFERENCES

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