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

• ChemBase ID: 124800
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: c1(C(=O)c2ccc(N)cc2)cc2c(OCCO2)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)C(=O)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C15H13NO3.ClH/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;1H
• InChIKey: WCJYWBJHPKODBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219153
• PubChem CID: 52997046

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

Product Information

• Salt Data: HCl