tert-butyl N-(2-formylpyridin-3-yl)carbamate

• ChemBase ID: 15496
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1cnc(c(c1)NC(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1ncccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-5-4-6-12-9(8)7-14/h4-7H,1-3H3,(H,13,15)
• InChIKey: AHTZIHDCJWVLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-formylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-formylpyridin-3-yl)carbamate
• Synonyms: (2-Formyl-pyridin-3-yl)-carbamic acid tert-butyl ester; (2-Formyl-pyridin-3-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 116026-99-4
• MDL Number: MFCD04035594
• PubChem SID: 160978803
• PubChem CID: 10911130

CALCULATED PROPERTIES

• Acid pKa: 11.903403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0524127
• LogD (pH = 7.4): 2.0535524
• Log P: 2.05358
• Molar Refractivity: 60.3921 cm^3
• Polarizability: 22.464247 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79.4-79.6°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H14N2O3

DETAILS

Sigma Aldrich - ADE000286

Other Notes
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