3-(hydroxymethyl)oxetane-3-carbonitrile

• ChemBase ID: 237340
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C1(C#N)(COC1)CO
• Canonical SMILES: OCC1(COC1)C#N
• InChI: InChI=1S/C5H7NO2/c6-1-5(2-7)3-8-4-5/h7H,2-4H2
• InChIKey: XKFCRVZKLSODEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)oxetane-3-carbonitrile
• IUPAC Traditional name: 3-(hydroxymethyl)oxetane-3-carbonitrile
• Synonyms: 3-(hydroxymethyl)oxetane-3-carbonitrile

Database IDs

• MDL Number: MFCD22391930
• PubChem SID: 164293250
• PubChem CID: 71755913

CALCULATED PROPERTIES

• Acid pKa: 14.282777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0464703
• LogD (pH = 7.4): -1.0464704
• Log P: -1.0464703
• Molar Refractivity: 27.1394 cm^3
• Polarizability: 10.446689 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.202

Product Information

• Purity: 95%