2-[(6-aminopyridin-3-yl)(methyl)amino]ethan-1-ol

• ChemBase ID: 264254
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(N)ccc(c1)N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nc1)N)C
• InChI: InChI=1S/C8H13N3O/c1-11(4-5-12)7-2-3-8(9)10-6-7/h2-3,6,12H,4-5H2,1H3,(H2,9,10)
• InChIKey: XHAHWJKEJRHFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-aminopyridin-3-yl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-aminopyridin-3-yl)(methyl)amino]ethanol
• Synonyms: 2-[(6-aminopyridin-3-yl)(methyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD10009556
• PubChem SID: 164320164
• PubChem CID: 28477444

CALCULATED PROPERTIES

• Acid pKa: 15.579749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2072287
• LogD (pH = 7.4): -0.17042929
• Log P: -0.06095319
• Molar Refractivity: 49.6359 cm^3
• Polarizability: 17.857418 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.292

Product Information

• Purity: 95%