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

• ChemBase ID: 32549
• Molecular Formular: C13H18N2O5
• Molecular Mass: 282.29242
• Monoisotopic Mass: 282.12157169
• SMILES: c1(cncc(c1C(=O)O)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O5/c1-13(2,3)20-12(18)15-6-8-5-14-7-9(19-4)10(8)11(16)17/h5,7H,6H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: MRYHXTSZIJEVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1138444-21-9
• MDL Number: MFCD11857693
• PubChem SID: 160995856
• PubChem CID: 46736787

CALCULATED PROPERTIES

• Acid pKa: 4.292617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37125304
• LogD (pH = 7.4): -2.1045558
• Log P: 0.87335086
• Molar Refractivity: 70.9669 cm^3
• Polarizability: 27.336082 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H18N2O5

DETAILS

Sigma Aldrich - ADE000554

Other Notes
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