2-[(2-aminoethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 73390
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: n1c(c(ccc1)C(=O)O)NCCN
• Canonical SMILES: NCCNc1ncccc1C(=O)O
• InChI: InChI=1S/C8H11N3O2/c9-3-5-11-7-6(8(12)13)2-1-4-10-7/h1-2,4H,3,5,9H2,(H,10,11)(H,12,13)
• InChIKey: LENSCFWMQFKIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-aminoethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Aminoethyl)amino]nicotinic acid

Database IDs

• CAS Number: 374063-93-1
• MDL Number: MFCD06245331
• PubChem SID: 162038310
• PubChem CID: 2771619

CALCULATED PROPERTIES

• Acid pKa: 2.455259
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1023421
• LogD (pH = 7.4): -1.9340141
• Log P: -1.9366201
• Molar Refractivity: 49.6144 cm^3
• Polarizability: 18.14154 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant