1-amino-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 35386
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CC(O)CN)CCCCC1
• Canonical SMILES: NCC(CN1CCCCC1)O
• InChI: InChI=1S/C8H18N2O/c9-6-8(11)7-10-4-2-1-3-5-10/h8,11H,1-7,9H2
• InChIKey: VOQTZJYNVJFIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-amino-3-(1-piperidinyl)-2-propanol; 1-Amino-3-piperidin-1-ylpropan-2-ol

Database IDs

• CAS Number: 39849-46-2
• MDL Number: MFCD09740905
• PubChem SID: 160998693
• PubChem CID: 12174992

CALCULATED PROPERTIES

• Acid pKa: 14.533396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.1581917
• LogD (pH = 7.4): -3.6411152
• Log P: -0.38678315
• Molar Refractivity: 46.0424 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%