N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 11423
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(cc2c(cc1N)OCCO2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc2OCCOc2cc1N
• InChI: InChI=1S/C10H12N2O3/c1-6(13)12-8-5-10-9(4-7(8)11)14-2-3-15-10/h4-5H,2-3,11H2,1H3,(H,12,13)
• InChIKey: LJXBBVIIWHUUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99068-59-4
• MDL Number: MFCD03119386
• PubChem SID: 160974730
• PubChem CID: 3146107

CALCULATED PROPERTIES

• Acid pKa: 14.145248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.110047616
• LogD (pH = 7.4): -0.10490331
• Log P: -0.104837246
• Molar Refractivity: 56.5788 cm^3
• Polarizability: 20.700214 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false