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

• ChemBase ID: 73592
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: n1c(c(ccc1)C(=O)O)NCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCNc1ncccc1C(=O)O
• InChI: InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-8-7-15-10-9(11(17)18)5-4-6-14-10/h4-6H,7-8H2,1-3H3,(H,14,15)(H,16,19)(H,17,18)
• InChIKey: VKWIEFFVYSCRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06245545
• PubChem SID: 162038511
• PubChem CID: 2771825

CALCULATED PROPERTIES

• Acid pKa: 2.5028944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14998734
• LogD (pH = 7.4): -0.55446666
• Log P: 0.16704983
• Molar Refractivity: 74.4874 cm^3
• Polarizability: 27.774864 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant