2-(6-amino-2,3-dihydro-1H-indol-1-yl)acetonitrile

• ChemBase ID: 266498
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c12N(CCc2ccc(c1)N)CC#N
• Canonical SMILES: N#CCN1CCc2c1cc(N)cc2
• InChI: InChI=1S/C10H11N3/c11-4-6-13-5-3-8-1-2-9(12)7-10(8)13/h1-2,7H,3,5-6,12H2
• InChIKey: XDLIAWLNKVWRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-2,3-dihydro-1H-indol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(6-amino-2,3-dihydroindol-1-yl)acetonitrile
• Synonyms: 2-(6-amino-2,3-dihydro-1H-indol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD11137687
• PubChem SID: 164322408
• PubChem CID: 28419018

CALCULATED PROPERTIES

• Polarizability: 19.005669 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7280969
• LogD (pH = 7.4): 0.82676756
• Log P: 0.8281844
• Molar Refractivity: 53.5605 cm^3

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.483

Product Information

• Purity: 95%