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

• ChemBase ID: 270552
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1ccc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccncc1
• InChI: InChI=1S/C8H12N2O/c11-7-1-4-10-8-2-5-9-6-3-8/h2-3,5-6,11H,1,4,7H2,(H,9,10)
• InChIKey: BPEXRVODEMJKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-(pyridin-4-ylamino)propan-1-ol
• Synonyms: 3-(pyridin-4-ylamino)propan-1-ol

Database IDs

• MDL Number: MFCD11124335
• PubChem SID: 164326462
• PubChem CID: 12458451

CALCULATED PROPERTIES

• Acid pKa: 15.933137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3853567
• LogD (pH = 7.4): -1.2706736
• Log P: -0.40179077
• Molar Refractivity: 45.2526 cm^3
• Polarizability: 16.707407 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%