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

• ChemBase ID: 248678
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1c(NCCCO)cccc1
• Canonical SMILES: OCCCNc1ccccn1
• InChI: InChI=1S/C8H12N2O/c11-7-3-6-10-8-4-1-2-5-9-8/h1-2,4-5,11H,3,6-7H2,(H,9,10)
• InChIKey: QTTQBQLTBUGHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-(pyridin-2-ylamino)propan-1-ol
• Synonyms: 3-[(pyridin-2-yl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD09029730
• PubChem SID: 164304588
• PubChem CID: 11412479

CALCULATED PROPERTIES

• Acid pKa: 15.9330635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81799364
• LogD (pH = 7.4): 0.12539524
• Log P: 0.19266677
• Molar Refractivity: 45.5661 cm^3
• Polarizability: 16.711735 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%