N-(2-aminoethyl)-3-hydroxypyridine-2-carboxamide

• ChemBase ID: 273218
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(C(=O)NCCN)ncccc1O
• Canonical SMILES: NCCNC(=O)c1ncccc1O
• InChI: InChI=1S/C8H11N3O2/c9-3-5-11-8(13)7-6(12)2-1-4-10-7/h1-2,4,12H,3,5,9H2,(H,11,13)
• InChIKey: ZXTXADWNRQCBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-hydroxypyridine-2-carboxamide
• Synonyms: N-(2-aminoethyl)-3-hydroxypyridine-2-carboxamide

Database IDs

• MDL Number: MFCD12772813
• PubChem SID: 164329128
• PubChem CID: 13800307

CALCULATED PROPERTIES

• Acid pKa: 7.5313396
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5519247
• LogD (pH = 7.4): -0.9813863
• Log P: -0.7547531
• Molar Refractivity: 47.4349 cm^3
• Polarizability: 18.12156 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.334

Product Information

• Purity: 95%