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

• ChemBase ID: 117213
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(C(=O)c2ccc(N)cc2)cc2c(OCCO2)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13NO3/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13/h1-6,9H,7-8,16H2
• InChIKey: LMIXVPNNEUJDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline
• Synonyms: (4-aminophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanone hydrocloride

Database IDs

• MDL Number: MFCD18783035
• PubChem SID: 162102444
• PubChem CID: 18358186

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1158378
• LogD (pH = 7.4): 2.1167932
• Log P: 2.1168053
• Molar Refractivity: 72.2913 cm^3
• Polarizability: 27.421469 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.344

Product Information

• Purity: 95+%
• Salt Data: HCl