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

• ChemBase ID: 32547
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c1(cncc(c1NC(=O)OC(C)(C)C)C#N)OC
• Canonical SMILES: COc1cncc(c1NC(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C12H15N3O3/c1-12(2,3)18-11(16)15-10-8(5-13)6-14-7-9(10)17-4/h6-7H,1-4H3,(H,14,15,16)
• InChIKey: WXWGKRBGUTYZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1138444-19-5
• MDL Number: MFCD11857691
• PubChem SID: 160995854
• PubChem CID: 46736785

CALCULATED PROPERTIES

• Acid pKa: 11.5903845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3649323
• LogD (pH = 7.4): 1.3649325
• Log P: 1.3649595
• Molar Refractivity: 66.3781 cm^3
• Polarizability: 24.92957 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000552

Other Notes
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