2-[(2-aminoethyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 263407
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: C(=O)(c1cc(ncc1)NCCN)O
• Canonical SMILES: NCCNc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C8H11N3O2/c9-2-4-11-7-5-6(8(12)13)1-3-10-7/h1,3,5H,2,4,9H2,(H,10,11)(H,12,13)
• InChIKey: WQHDTYZYNBRREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(2-aminoethyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(2-aminoethyl)amino]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD13196066
• PubChem SID: 164319317
• PubChem CID: 18449163

CALCULATED PROPERTIES

• Acid pKa: 0.87278765
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0528743
• LogD (pH = 7.4): -2.5925407
• Log P: -2.5912786
• Molar Refractivity: 49.6144 cm^3
• Polarizability: 18.140694 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -1.636

Product Information

• Purity: 95%