2-(pyridin-3-yl)acetic acid hydrochloride

• ChemBase ID: 14969
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1ccc(cn1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1cccnc1.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h1-3,5H,4H2,(H,9,10);1H
• InChIKey: XVCCOEWNFXXUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: 3-pyridylacetic acid hydrochloride
• Synonyms: 3-Pyridylacetic acid hydrochloride; Pyridin-3-ylacetic acid hydrochloride 97%; 3-Pyridineacetic acid hydrochloride; 3-Pyridylacetic acid hydrochloride; 2-(3-Pyridyl)acetic Acid Hydrochloride; 2-(Pyridin-3-yl)acetic Acid Hydrochloride; 3-Carboxymethylpyridine Hydrochloride; Coletin Hydrochloride; Lessterol Hydrochloride; Lioxone Hydrochloride; Minedil Hydrochloride; Piristerol Hydrochloride; 2-(pyridin-3-yl)acetic acid hydrochloride; 3-Pyridylacetic acid hydrochloride; 3-Pyridineacetic acid hydrochloride; 吡啶-3-乙酸 盐酸盐; 3-吡啶乙酸 盐酸盐; 吡啶-3-乙酸盐酸盐

Database IDs

• CAS Number: 6419-36-9; 33184-16-6
• EC Number: 229-148-6
• MDL Number: MFCD00012819
• Beilstein Number: 3696630
• Merck Index: 147971
• PubChem SID: 24898780; 160978276; 24888071
• PubChem CID: 2723724

CALCULATED PROPERTIES

• Acid pKa: 3.6136642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1818379
• LogD (pH = 7.4): -2.749379
• Log P: -0.59330404
• Molar Refractivity: 35.2087 cm^3
• Polarizability: 13.643388 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 158-162°C; 159-161°C; 160-163 °C; 161 - 163°C; 161-163 °C(lit.); 161-163°C
• Hydrophobicity(logP): -0.083

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C7H7NO2 · HCl

DETAILS

Sigma Aldrich - P65800

Packaging
1, 5 g in glass bottle
25 g in poly bottle

Toronto Research Chemicals - P991765

3-Pyridylacetic Acid is a metabolite of Nicotine (N412420). 3-Pyridylacetic Acid is an antilipemic.

REFERENCES

• Baer, T.A., et al.: J. Med. Chem., 16, 85 (1973)
• Kyerematen, G. A., et al.: Drug Metab. Dispos., 16, 125 (1973)