N-(3-formylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 16243
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N(c1c(C=O)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: O=Cc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H14N2O2/c1-11(2,3)10(15)13-9-8(7-14)5-4-6-12-9/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: ANABHCSYKASRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-formylpyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-formyl-2-pyridinyl)-2,2-dimethylpropanamide; N-(3-Formyl-2-pyridinyl)pivalamide; 2-(2,2,2-Trimethylacetamido)pyridine-3-carboxaldehyde; N-(3-Formyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(3-Formylpyridin-2-yl)-2,2-dimethylpropanamide; N-(3-Formylpyridin-2-yl)-2,2-dimethylpropanamide; N-(3-Formylpyridin-2-yl)-2,2-dimethylpropionamide; N-(3-Formyl-2-pyridinyl)-2,2-dimethylpropanamide; 2-(特戊酰氨基)吡啶-3-醛; N-(3-甲酰基-2-吡啶基)-2,2-甲基丙酰胺

Database IDs

• CAS Number: 86847-64-5
• MDL Number: MFCD01830170
• PubChem SID: 24882917; 160979550
• PubChem CID: 736837

CALCULATED PROPERTIES

• Acid pKa: 11.552097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7484088
• LogD (pH = 7.4): 2.7497337
• Log P: 2.74978
• Molar Refractivity: 59.364 cm^3
• Polarizability: 21.74278 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; 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, Faceshields, Gloves

Product Information

• Purity: 90%; 97%; 98%
• Empirical Formula (Hill Notation): C11H14N2O2

DETAILS

Sigma Aldrich - 638226

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of disubstituted azaindolines1