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

• ChemBase ID: 73591
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: n1cc(ccc1NCCNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCCNc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)15-7-6-14-10-5-4-9(8-16-10)11(17)18/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: IESPTOAZDMOCON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)pyridine-3-carboxylic acid
• Synonyms: 6-(2-tert-Butoxycarbonylaminoethylamino)nicotinic acid; 6-(Aminoethylamino)nicotinic acid, N2-BOC protected

Database IDs

• CAS Number: 904815-08-3
• MDL Number: MFCD06245544
• PubChem SID: 162038510
• PubChem CID: 2771824

CALCULATED PROPERTIES

• Acid pKa: 1.9785081
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5414601
• LogD (pH = 7.4): -1.370357
• Log P: -0.504023
• Molar Refractivity: 74.4874 cm^3
• Polarizability: 27.773127 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant