2-amino-1-(oxan-4-yl)ethan-1-ol hydrochloride

• ChemBase ID: 276610
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: O1CCC(C(O)CN)CC1.Cl
• Canonical SMILES: NCC(C1CCOCC1)O.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c8-5-7(9)6-1-3-10-4-2-6;/h6-7,9H,1-5,8H2;1H
• InChIKey: RKJIIRZLONSRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(oxan-4-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(oxan-4-yl)ethanol hydrochloride
• Synonyms: 2-amino-1-(oxan-4-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD19686243
• PubChem SID: 164332520
• PubChem CID: 54594265

CALCULATED PROPERTIES

• Acid pKa: 14.588766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8300471
• LogD (pH = 7.4): -2.9622097
• Log P: -0.83400697
• Molar Refractivity: 39.1748 cm^3
• Polarizability: 15.740703 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -1.264

Product Information

• Purity: 95%