2H-1,3-benzodioxol-5-amine hydrochloride

• ChemBase ID: 292880
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: Nc1ccc2OCOc2c1.Cl
• Canonical SMILES: Nc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c8-5-1-2-6-7(3-5)10-4-9-6;/h1-3H,4,8H2;1H
• InChIKey: CFHPGJWTYZJZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-amine hydrochloride
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-amine hydrochloride
• Synonyms: Benzo[d][1,3]dioxol-5-amine hydrochloride

Database IDs

• CAS Number: 2620-45-3
• PubChem SID: 180678411
• PubChem CID: 18950031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73884195
• LogD (pH = 7.4): 0.76717967
• Log P: 0.7675533
• Molar Refractivity: 36.5253 cm^3
• Polarizability: 13.943926 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%