tert-butyl N-(5-formylpyridin-2-yl)carbamate

• ChemBase ID: 89126
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N(c1ncc(cc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-5-4-8(7-14)6-12-9/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: WZROBBWIJBBWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-formylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-formylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl 5-formyl-2-pyridylcarbamate; 2-(Boc-amino)pyridine-5-carboxaldehyde; tert-butyl N-(5-formylpyridin-2-yl)carbamate; 6-Aminopyridine-3-carboxaldehyde, 6-BOC protected; tert-Butyl (5-formylpyridin-2-yl)carbamate; 2-[(tert-Butoxycarbonyl)amino]-5-formylpyridine; 6-Aminonicotinaldehyde, 6-BOC protected; tert-butyl 5-formylpyridin-2-ylcarbamate; 2-(Boc-氨基)吡啶-5-甲醛

Database IDs

• CAS Number: 199296-40-7
• MDL Number: MFCD08064228
• PubChem SID: 162076010
• PubChem CID: 22034247

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.810546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9731575
• LogD (pH = 7.4): 1.9734886
• Log P: 1.9734944
• Molar Refractivity: 61.0908 cm^3
• Polarizability: 22.461037 Å^3
• Polar Surface Area: 68.29 Å^2

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.979

Safety Information

• Storage Warning: Air & Light Sensitive; Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%