1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase ID: 16995
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c12c(cc(c(c1)C(=O)C)N)OCCO2
• Canonical SMILES: CC(=O)c1cc2OCCOc2cc1N
• InChI: InChI=1S/C10H11NO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3,11H2,1H3
• InChIKey: IYNHYCZHYHZGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• Synonyms: 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone; 1-(7-Amino-2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone

Database IDs

• CAS Number: 164526-13-0
• MDL Number: MFCD00561825
• PubChem SID: 160980302
• PubChem CID: 2834221

CALCULATED PROPERTIES

• Acid pKa: 16.249025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8644756
• LogD (pH = 7.4): 0.86509204
• Log P: 0.8650999
• Molar Refractivity: 52.1186 cm^3
• Polarizability: 19.537579 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false