2-[(3-aminopyridin-2-yl)(ethyl)amino]ethan-1-ol

• ChemBase ID: 48511
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(ncccc1N)N(CCO)CC
• Canonical SMILES: OCCN(c1ncccc1N)CC
• InChI: InChI=1S/C9H15N3O/c1-2-12(6-7-13)9-8(10)4-3-5-11-9/h3-5,13H,2,6-7,10H2,1H3
• InChIKey: DRJVOKYGJZUUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopyridin-2-yl)(ethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-aminopyridin-2-yl)(ethyl)amino]ethanol
• Synonyms: 2-[(3-Amino-2-pyridinyl)(ethyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD11562398
• PubChem SID: 162053274
• PubChem CID: 28846160

CALCULATED PROPERTIES

• Acid pKa: 15.57653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9051054
• LogD (pH = 7.4): 0.15974386
• Log P: 0.29585478
• Molar Refractivity: 54.3845 cm^3
• Polarizability: 19.696947 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false