2,3-dihydro-1,4-benzodioxin-5-amine hydrochloride

• ChemBase ID: 91359
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: O1c2c(c(ccc2)N)OCC1.Cl
• Canonical SMILES: Nc1cccc2c1OCCO2.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c9-6-2-1-3-7-8(6)11-5-4-10-7;/h1-3H,4-5,9H2;1H
• InChIKey: WBCBWPNJOUYRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-5-amine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-5-amine hydrochloride
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-5-amine hydrochloride; 5-Amino-2,3-dihydro-1,4-benzodioxine hydrochloride; 2,3-dihydro-1,4-benzodioxin-5-amine hydrochloride

Database IDs

• CAS Number: 16081-46-2
• MDL Number: MFCD08056380
• PubChem SID: 162078058
• PubChem CID: 23299968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6457511
• LogD (pH = 7.4): 0.6573031
• Log P: 0.6574524
• Molar Refractivity: 41.7158 cm^3
• Polarizability: 15.783819 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.95

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%