1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine

• ChemBase ID: 144358
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CC(C1COc2ccccc2O1)N
• Canonical SMILES: CC(C1COc2c(O1)cccc2)N
• InChI: InChI=1S/C10H13NO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6,11H2,1H3
• InChIKey: AANTWDPFFAREMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine
• Synonyms: 1-(2,3-Dihydro-1,4-benzodioxin-2-yl)ethanamine; 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine

Database IDs

• MDL Number: MFCD00461758
• PubChem SID: 162238573
• PubChem CID: 17180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7968528
• LogD (pH = 7.4): -0.696277
• Log P: 1.1657367
• Molar Refractivity: 49.0542 cm^3
• Polarizability: 19.843248 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H13NO2

DETAILS

Sigma Aldrich - CBR01103

Analysis Note
may contain up to 0.5 eq oxalate
Other Notes
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Legal Information
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