1-(2H-1,3-benzodioxol-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 256995
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c12cc(ccc1OCO2)C(N)C.Cl
• Canonical SMILES: CC(c1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-6(10)7-2-3-8-9(4-7)12-5-11-8;/h2-4,6H,5,10H2,1H3;1H
• InChIKey: KGOBQBDZUNCOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)ethanamine hydrochloride
• Synonyms: 1-(1,3-benzodioxol-5-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11099548
• PubChem SID: 164312905
• PubChem CID: 43810673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8605645
• LogD (pH = 7.4): -1.0263747
• Log P: 1.1388228
• Molar Refractivity: 44.7171 cm^3
• Polarizability: 17.994442 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%