2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

• ChemBase ID: 261341
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N#CC(c1cc2c(OCCO2)cc1)N
• Canonical SMILES: N#CC(c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C10H10N2O2/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8H,3-4,12H2
• InChIKey: UCMYGCATTYNXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
• Synonyms: 2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

Database IDs

• MDL Number: MFCD09041066
• PubChem SID: 164317251
• PubChem CID: 16767702

CALCULATED PROPERTIES

• Acid pKa: 15.678506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.185305
• LogD (pH = 7.4): 0.34649184
• Log P: 0.36003524
• Molar Refractivity: 50.298 cm^3
• Polarizability: 19.690413 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 53°C
• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%