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

• ChemBase ID: 240121
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O1c2c(OCC1CCN)cccc2
• Canonical SMILES: NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C10H13NO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7,11H2
• InChIKey: BIDRHBDWACXXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine; 2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine; 2-(2,3-DIHYDRO-BENZO[1,4]DIOXIN-2-YL)-ETHYLAMINE

Database IDs

• CAS Number: 87086-36-0
• MDL Number: MFCD01659461
• PubChem SID: 164296031
• PubChem CID: 55648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.20677
• LogD (pH = 7.4): -1.6002791
• Log P: 0.8091214
• Molar Refractivity: 49.5008 cm^3
• Polarizability: 19.84332 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.55

Product Information

• Purity: 95%; 98%