2-amino-1-(oxolan-3-yl)ethan-1-ol hydrochloride

• ChemBase ID: 276838
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C1(C(O)CN)COCC1.Cl
• Canonical SMILES: NCC(C1COCC1)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c7-3-6(8)5-1-2-9-4-5;/h5-6,8H,1-4,7H2;1H
• InChIKey: IDUNIQMWTPCNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(oxolan-3-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(oxolan-3-yl)ethanol hydrochloride
• Synonyms: 2-amino-1-(oxolan-3-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD09831958
• PubChem SID: 164332748
• PubChem CID: 54594371

CALCULATED PROPERTIES

• Acid pKa: 14.520104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.232843
• LogD (pH = 7.4): -3.36293
• Log P: -1.237019
• Molar Refractivity: 34.475 cm^3
• Polarizability: 13.90578 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.693

Product Information

• Purity: 95%