3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanenitrile

• ChemBase ID: 235212
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N#CCCNc1cc2c(OCCO2)cc1
• Canonical SMILES: N#CCCNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12N2O2/c12-4-1-5-13-9-2-3-10-11(8-9)15-7-6-14-10/h2-3,8,13H,1,5-7H2
• InChIKey: KICOETUQMOSVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanenitrile
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanenitrile
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanenitrile

Database IDs

• MDL Number: MFCD06340072
• PubChem SID: 164291122
• PubChem CID: 3852303

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59170896
• LogD (pH = 7.4): 0.73001766
• Log P: 0.7321014
• Molar Refractivity: 56.9725 cm^3
• Polarizability: 21.155245 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%