3-amino-2-(pyridin-2-ylmethyl)propan-1-ol

• ChemBase ID: 235208
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1c(CC(CN)CO)cccc1
• Canonical SMILES: NCC(Cc1ccccn1)CO
• InChI: InChI=1S/C9H14N2O/c10-6-8(7-12)5-9-3-1-2-4-11-9/h1-4,8,12H,5-7,10H2
• InChIKey: SSSSWZSGKWVJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(pyridin-2-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-amino-2-(pyridin-2-ylmethyl)propan-1-ol
• Synonyms: 3-amino-2-(pyridin-2-ylmethyl)propan-1-ol

Database IDs

• MDL Number: MFCD09894873
• PubChem SID: 164291118
• PubChem CID: 24265020

CALCULATED PROPERTIES

• Acid pKa: 15.418469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5574543
• LogD (pH = 7.4): -2.7624984
• Log P: -0.5416614
• Molar Refractivity: 47.6082 cm^3
• Polarizability: 18.863134 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%