3-[(4-aminopyridin-2-yl)amino]propan-1-ol

• ChemBase ID: 797277
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: C(CCNc1nccc(c1)N)O
• Canonical SMILES: Nc1cc(NCCCO)ncc1
• InChI: InChI=1S/C8H13N3O/c9-7-2-4-11-8(6-7)10-3-1-5-12/h2,4,6,12H,1,3,5H2,(H3,9,10,11)
• InChIKey: NJXJHPHEACJZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminopyridin-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(4-aminopyridin-2-yl)amino]propan-1-ol
• Synonyms: 3-((4-AMinopyridin-2-yl)aMino)propan-1-ol

Database IDs

• CAS Number: 1247787-12-7

CALCULATED PROPERTIES

• Acid pKa: 15.933064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1260443
• LogD (pH = 7.4): -2.075576
• Log P: -0.6362592
• Molar Refractivity: 50.2665 cm^3
• Polarizability: 17.854906 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%