2-(pyridin-4-yl)acetic acid hydrochloride

• ChemBase ID: 7752
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: C(C(=O)O)c1ccncc1.Cl
• Canonical SMILES: OC(=O)Cc1ccncc1.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-1-3-8-4-2-6;/h1-4H,5H2,(H,9,10);1H
• InChIKey: WKJRYVOTVRPAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: 4-acetylpyridine hydrochloride
• Synonyms: 4-Pyridineacetic acid hydrochloride; 4-Pyridylacetic acid hydrochloride; 4-Pyridineacetic acid hydrochloride; 4-Pyridylacetic acid hydrochloride; 4-Pyridylacetic acid hydrochloride; 4-Pyridineacetic acid hydrochloride; 2-(Pyridin-4-yl)acetic acid hydrochloride; 吡啶-4-乙酸 盐酸盐; 4-吡啶乙酸 盐酸盐; 4-吡啶乙酸.盐酸盐

Database IDs

• CAS Number: 6622-91-9
• EC Number: 229-576-3
• MDL Number: MFCD00012827
• Beilstein Number: 3696648; 114124
• PubChem SID: 24888072; 24898781; 160971059
• PubChem CID: 81097

CALCULATED PROPERTIES

• Acid pKa: 3.6799192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1503404
• LogD (pH = 7.4): -2.7152617
• Log P: -0.6188071
• Molar Refractivity: 35.2087 cm^3
• Polarizability: 13.643181 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 °C (dec.)(lit.); 141°C(dec); ca 136°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C7H7NO2 · HCl

DETAILS

Sigma Aldrich - P65851

Packaging
5 g in glass bottle