tert-butyl N-(5-methoxy-4-methylpyridin-3-yl)carbamate

• ChemBase ID: 32446
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1(cncc(c1C)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-8-9(6-13-7-10(8)16-5)14-11(15)17-12(2,3)4/h6-7H,1-5H3,(H,14,15)
• InChIKey: MLXHDVCEKKKMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1045858-10-3
• MDL Number: MFCD11052838
• PubChem SID: 160995753
• PubChem CID: 44596670

CALCULATED PROPERTIES

• Acid pKa: 12.2610445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9203166
• LogD (pH = 7.4): 2.0207896
• Log P: 2.0222847
• Molar Refractivity: 65.6977 cm^3
• Polarizability: 24.832361 Å^3
• Polar Surface Area: 60.45 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): C12H18N2O3

DETAILS

Sigma Aldrich - ADE000449

Other Notes
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