6-({[(tert-butoxy)carbonyl]amino}methyl)-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 245583
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(c(nc(cc1)CNC(=O)OC(C)(C)C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H18N2O4/c1-8-10(11(16)17)6-5-9(15-8)7-14-12(18)19-13(2,3)4/h5-6H,7H2,1-4H3,(H,14,18)(H,16,17)
• InChIKey: BPPJTCCMWLTSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(tert-butoxy)carbonyl]amino}methyl)-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{[(tert-butoxycarbonyl)amino]methyl}-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-({[(tert-butoxy)carbonyl]amino}methyl)-2-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD23144098
• PubChem SID: 164301493
• PubChem CID: 71757747

CALCULATED PROPERTIES

• Acid pKa: 1.872325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74228877
• LogD (pH = 7.4): -2.0952446
• Log P: -0.13323592
• Molar Refractivity: 68.573 cm^3
• Polarizability: 26.53644 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%