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

• ChemBase ID: 24569
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12cc(ccc1OCO2)C(N)C
• Canonical SMILES: CC(c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C9H11NO2/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4,6H,5,10H2,1H3
• InChIKey: ZWBXYAKHFVPCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)ethanamine
• Synonyms: alpha-Methyl-1,3-benzodioxole-5-methanamine; 1-(1,3-Benzodioxol-5-yl)ethylamine 98%; 1-(1,3-Benzodioxol-5-yl)ethanamine

Database IDs

• CAS Number: 121734-64-3
• MDL Number: MFCD02656661
• PubChem SID: 160987876
• PubChem CID: 129498

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

• Hydrophobicity(logP): 0.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%