2,3-dihydro-1,4-benzodioxin-5-amine

• ChemBase ID: 64421
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c12c(OCCO1)cccc2N
• Canonical SMILES: Nc1cccc2c1OCCO2
• InChI: InChI=1S/C8H9NO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5,9H2
• InChIKey: DMLRSJNZORFCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-5-amine
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-5-amine
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-5-amine; 2,3-Dihydro-1,4-benzodioxin-5-amine; 5-Amino-2,3-dihydro-1,4-benzodioxine

Database IDs

• CAS Number: 16081-45-1
• MDL Number: MFCD03695459
• PubChem SID: 162030160
• PubChem CID: 11788387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6457511
• LogD (pH = 7.4): 0.6573031
• Log P: 0.6574524
• Molar Refractivity: 41.7158 cm^3
• Polarizability: 15.783819 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.95

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 98%