2-(pyridin-4-yl)acetonitrile hydrochloride

• ChemBase ID: 67630
• Molecular Formular: C7H7ClN2
• Molecular Mass: 154.59688
• Monoisotopic Mass: 154.02977591
• SMILES: C(#N)Cc1ccncc1.Cl
• Canonical SMILES: N#CCc1ccncc1.Cl
• InChI: InChI=1S/C7H6N2.ClH/c8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;1H
• InChIKey: UBYQSEXKPQZPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(pyridin-4-yl)acetonitrile hydrochloride
• Synonyms: 4-Pyridylacetonitrile hydrochloride; 4-Pyridineacetonitrile hydrochloride; 4-Pyridylacetonitrile hydrochloride; 4-Cyanomethylpyridine Hydrochloride; 4-Pyridylacetonitrile Hydrochloride; 4-Pyridineacetonitrile Hydrochloride; 4-Pyridineacetonitrile hydrochloride; 2-(Pyridin-4-yl)acetonitrile hydrochloride; 4-Pyridyl acetonitrile hydrochloride; 吡啶-4-乙腈 盐酸盐; 4-吡啶乙腈 盐酸盐; 4-吡啶乙酰腈盐酸盐

Database IDs

• CAS Number: 92333-25-0
• MDL Number: MFCD00012825
• PubChem SID: 162033365; 24858204
• PubChem CID: 12396608

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.2256365
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.340719
• LogD (pH = 7.4): 0.4496338
• Log P: 0.45127055
• Molar Refractivity: 34.188 cm^3
• Polarizability: 12.947794 Å^3
• Polar Surface Area: 36.68 Å^2

PROPERTIES

Physical Property

• Melting Point: 267 °C (dec.)(lit.); ca 260°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6N2 · HCl

DETAILS

Sigma Aldrich - 301655

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - P991275

A pyridine derivative used in the preparation of inhibitors of Acyl CoA: cholesterol acyltransferase as well as bone morphogenetic protein (BMP) signaling inhibitors.

REFERENCES

• Vaccaro, W. et al.: J. med. Chem., 39, 1704 (1996)
• Cuny, G.D. et al.: Bioorg. Med. Chem., 18, 4388 (1996)