2-(2H-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile

• ChemBase ID: 263165
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N#CC(NC1CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: N#CC(c1ccc2c(c1)OCO2)NC1CC1
• InChI: InChI=1S/C12H12N2O2/c13-6-10(14-9-2-3-9)8-1-4-11-12(5-8)16-7-15-11/h1,4-5,9-10,14H,2-3,7H2
• InChIKey: QTLJIPPAVILPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
• Synonyms: 2-(2H-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile

Database IDs

• MDL Number: MFCD10013949
• PubChem SID: 164319075
• PubChem CID: 50989492

CALCULATED PROPERTIES

• Acid pKa: 15.38546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3118218
• LogD (pH = 7.4): 1.3675226
• Log P: 1.3682811
• Molar Refractivity: 57.0933 cm^3
• Polarizability: 22.63982 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%