7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 30512
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1c2c(cc(c1N)C)OCCO2
• Canonical SMILES: Cc1cc2OCCOc2cc1N
• InChI: InChI=1S/C9H11NO2/c1-6-4-8-9(5-7(6)10)12-3-2-11-8/h4-5H,2-3,10H2,1H3
• InChIKey: ARAHLXHMPGGAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: (7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amine; 7-Methyl-2,3-dihydro-benzo[1,4]dioxin-6-ylamine

Database IDs

• CAS Number: 59820-84-7
• MDL Number: MFCD07643169
• PubChem SID: 160993819
• PubChem CID: 5136721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1387849
• LogD (pH = 7.4): 1.1704545
• Log P: 1.1708738
• Molar Refractivity: 46.757 cm^3
• Polarizability: 17.542997 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false