tert-butyl N-(4-cyano-5-methoxypyridin-3-yl)carbamate

• ChemBase ID: 32452
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c1(cncc(c1C#N)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: N#Cc1c(cncc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O3/c1-12(2,3)18-11(16)15-9-6-14-7-10(17-4)8(9)5-13/h6-7H,1-4H3,(H,15,16)
• InChIKey: BTDPKKLTFIYIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-cyano-5-methoxypyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-cyano-5-methoxypyridin-3-yl)carbamate
• Synonyms: tert-Butyl 4-cyano-5-methoxypyridin-3-ylcarbamate; tert-Butyl 4-cyano-5-methoxypyridin-3-ylcarbamate

Database IDs

• CAS Number: 1045858-19-2
• MDL Number: MFCD11052843
• PubChem SID: 160995759
• PubChem CID: 45361737

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.3649569
• LogD (pH = 7.4): 1.3649391
• Log P: 1.3649595
• Molar Refractivity: 66.3781 cm^3
• Polarizability: 24.93036 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.707961
• H Acceptors: 5
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15N3O3

DETAILS

Sigma Aldrich - ADE000455

Other Notes
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