3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline

• ChemBase ID: 117209
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13NO3/c16-12-3-1-2-10(8-12)15(17)11-4-5-13-14(9-11)19-7-6-18-13/h1-5,8-9H,6-7,16H2
• InChIKey: CGYQQXGDGASFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline
• Synonyms: (3-aminophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanone; (3-aminophenyl)(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methanone

Database IDs

• CAS Number: 1177220-28-8
• MDL Number: MFCD11923092
• PubChem SID: 162102015
• PubChem CID: 39357254

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1152365
• LogD (pH = 7.4): 2.1167855
• Log P: 2.1168053
• Molar Refractivity: 72.2913 cm^3
• Polarizability: 27.422194 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.381

Product Information

• Purity: 95+%