2-(3-amino-6-methoxypyridin-2-yl)acetonitrile

• ChemBase ID: 143269
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: COc1ccc(c(n1)CC#N)N
• Canonical SMILES: N#CCc1nc(OC)ccc1N
• InChI: InChI=1S/C8H9N3O/c1-12-8-3-2-6(10)7(11-8)4-5-9/h2-3H,4,10H2,1H3
• InChIKey: SZTYCWGEOJTSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-6-methoxypyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(3-amino-6-methoxypyridin-2-yl)acetonitrile
• Synonyms: (3-Amino-6-methoxypyridin-2-yl)acetonitrile; 3-Amino-6-methoxypyridine-2-acetonitrile; 3-氨基-6-甲氧基吡啶-2-乙腈

Database IDs

• CAS Number: 111796-01-1
• MDL Number: MFCD16621407
• PubChem SID: 162237490
• PubChem CID: 14025399

CALCULATED PROPERTIES

• Acid pKa: 12.19374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44463304
• LogD (pH = 7.4): 0.44496977
• Log P: 0.4449812
• Molar Refractivity: 45.2931 cm^3
• Polarizability: 16.629894 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9N3O

DETAILS

Sigma Aldrich - 709964

Packaging
500 mg in glass bottle