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

• ChemBase ID: 80321
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: n1c(cnc(c1)C=O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ncc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H13N3O3/c1-10(2,3)16-9(15)13-8-5-11-7(6-14)4-12-8/h4-6H,1-3H3,(H,12,13,15)
• InChIKey: ARENRXTXYPJFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-formylpyrazin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-formylpyrazin-2-yl)carbamate
• Synonyms: tert-Butyl (5-formylpyrazin-2-yl)carbamate; 2-[(tert-Butoxycarbonyl)amino]-5-formylpyrazine; 5-Aminopyrazine-2-carboxaldehyde, 5-BOC protected; (5-FORMYL-PYRAZIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• MDL Number: MFCD09907675
• PubChem SID: 162067441
• PubChem CID: 44118835

CALCULATED PROPERTIES

• Acid pKa: 12.526432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.430365
• LogD (pH = 7.4): 1.430362
• Log P: 1.4303651
• Molar Refractivity: 58.5487 cm^3
• Polarizability: 21.618937 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon

Product Information

• Purity: 98%