2-[(2H-1,3-benzodioxol-5-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 294073
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: OCCNc1ccc2OCOc2c1.Cl
• Canonical SMILES: OCCNc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c11-4-3-10-7-1-2-8-9(5-7)13-6-12-8;/h1-2,5,10-11H,3-4,6H2;1H
• InChIKey: LMONVTDNVNEAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylamino)ethanol hydrochloride
• Synonyms: 2-(Benzo[d][1,3]dioxol-5-ylamino)ethanol hydrochloride

Database IDs

• CAS Number: 94158-14-2
• MDL Number: MFCD07779259
• PubChem SID: 180679604
• PubChem CID: 175592

CALCULATED PROPERTIES

• Acid pKa: 15.58841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31842598
• LogD (pH = 7.4): 0.37833527
• Log P: 0.3791554
• Molar Refractivity: 48.311 cm^3
• Polarizability: 18.263441 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%