3-[(furan-2-ylmethyl)amino]propanenitrile

• ChemBase ID: 24388
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: N#CCCNCc1occc1
• Canonical SMILES: N#CCCNCc1ccco1
• InChI: InChI=1S/C8H10N2O/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6,10H,2,5,7H2
• InChIKey: HGGLROFYOVWSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]propanenitrile
• Synonyms: 3-[(2-Furylmethyl)amino]propanenitrile; 3-[(Fur-2-ylmethyl)amino]propanenitrile; 3-[(furan-2-ylmethyl)amino]propanenitrile

Database IDs

• CAS Number: 6788-68-7
• MDL Number: MFCD00219840
• PubChem SID: 160987695
• PubChem CID: 2063331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37746042
• LogD (pH = 7.4): 0.34067062
• Log P: 0.3647862
• Molar Refractivity: 41.4602 cm^3
• Polarizability: 15.926881 Å^3
• Polar Surface Area: 48.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130°C
• Hydrophobicity(logP): 0.368

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%