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

• ChemBase ID: 49380
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c1(ncccc1N)NCCO
• Canonical SMILES: OCCNc1ncccc1N
• InChI: InChI=1S/C7H11N3O/c8-6-2-1-3-9-7(6)10-4-5-11/h1-3,11H,4-5,8H2,(H,9,10)
• InChIKey: WCZSOFQPRHJEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118705-01-4
• MDL Number: MFCD11101081
• PubChem SID: 162054143
• PubChem CID: 15718762

CALCULATED PROPERTIES

• Acid pKa: 15.5857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9798052
• LogD (pH = 7.4): -0.89328873
• Log P: -0.6962189
• Molar Refractivity: 45.4011 cm^3
• Polarizability: 16.023283 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false