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

• ChemBase ID: 311883
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(cc2c(c1)OCCO2)N)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1cc2OCCOc2cc1N
• InChI: InChI=1S/C12H15NO3/c1-2-3-10(14)8-6-11-12(7-9(8)13)16-5-4-15-11/h6-7H,2-5,13H2,1H3
• InChIKey: SSWOJWLEQYQHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
• IUPAC Traditional name: 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
• Synonyms: 1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one

Database IDs

• CAS Number: 444111-26-6
• MDL Number: MFCD03196344

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0094955
• LogD (pH = 7.4): 2.0101955
• Log P: 2.0102043
• Molar Refractivity: 61.3465 cm^3
• Polarizability: 23.206104 Å^3
• Polar Surface Area: 61.55 Å^2