2-amino-2-(oxolan-3-yl)acetonitrile

• ChemBase ID: 263386
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N#CC(C1COCC1)N
• Canonical SMILES: N#CC(C1COCC1)N
• InChI: InChI=1S/C6H10N2O/c7-3-6(8)5-1-2-9-4-5/h5-6H,1-2,4,8H2
• InChIKey: QMPXLKUDDODKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(oxolan-3-yl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(oxolan-3-yl)acetonitrile
• Synonyms: 2-amino-2-(oxolan-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD09742549
• PubChem SID: 164319296
• PubChem CID: 16795727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0680478
• LogD (pH = 7.4): -0.93577474
• Log P: -0.8587955
• Molar Refractivity: 33.3217 cm^3
• Polarizability: 13.127866 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.78

Product Information

• Purity: 95%