N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)acetamide hydrochloride

• ChemBase ID: 232846
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: c12cc(NC(=O)CNCC)ccc1OCCO2.Cl
• Canonical SMILES: CCNCC(=O)Nc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-2-13-8-12(15)14-9-3-4-10-11(7-9)17-6-5-16-10;/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15);1H
• InChIKey: PTMMYHGFROTKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)acetamide hydrochloride
• Synonyms: N-2,3-dihydro-1,4-benzodioxin-6-yl-2-(ethylamino)acetamide hydrochloride

Database IDs

• CAS Number: 100254-21-5
• MDL Number: MFCD07700891
• PubChem SID: 164288756
• PubChem CID: 43810400

CALCULATED PROPERTIES

• Acid pKa: 13.592872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.253727
• LogD (pH = 7.4): -0.59949905
• Log P: 0.58934724
• Molar Refractivity: 64.7613 cm^3
• Polarizability: 24.73875 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.136

Product Information

• Purity: 95%
• Salt Data: HCl