3-{[(tert-butoxy)carbonyl]amino}-5-methoxypyridine-4-carboxylic acid

• ChemBase ID: 32449
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: c1(cncc(c1C(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O5/c1-12(2,3)19-11(17)14-7-5-13-6-8(18-4)9(7)10(15)16/h5-6H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: NFKMWUQJFMOTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-5-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-5-methoxypyridine-4-carboxylic acid
• Synonyms: 3-(tert-Butoxycarbonylamino)-5-methoxyisonicotinic acid; 3-(tert-Butoxycarbonylamino)-5-methoxyisonicotinic acid

Database IDs

• CAS Number: 709666-22-8
• MDL Number: MFCD11052840
• PubChem SID: 160995756
• PubChem CID: 45361734

CALCULATED PROPERTIES

• Acid pKa: 4.2189965
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14037172
• LogD (pH = 7.4): -1.8582268
• Log P: 1.1664462
• Molar Refractivity: 67.9127 cm^3
• Polarizability: 25.506975 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H16N2O5

DETAILS

Sigma Aldrich - ADE000452

Other Notes
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