3-[(pyridin-4-ylmethyl)amino]propan-1-ol

• ChemBase ID: 16828
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(CNCCCO)ccncc1
• Canonical SMILES: OCCCNCc1ccncc1
• InChI: InChI=1S/C9H14N2O/c12-7-1-4-11-8-9-2-5-10-6-3-9/h2-3,5-6,11-12H,1,4,7-8H2
• InChIKey: JCRHBJDXSHWFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-ylmethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(pyridin-4-ylmethyl)amino]propan-1-ol
• Synonyms: 3-[(4-pyridinylmethyl)amino]-1-propanol; 3-[(pyridin-4-ylmethyl)amino]propan-1-ol; 3-[(Pyridin-4-ylmethyl)-amino]-propan-1-ol

Database IDs

• CAS Number: 7251-62-9
• MDL Number: MFCD00023633
• PubChem SID: 160980135
• PubChem CID: 248486

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3980646
• LogD (pH = 7.4): -2.0026412
• Log P: -0.31622005
• Molar Refractivity: 48.3068 cm^3
• Polarizability: 18.936546 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.25

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%