3-aminooxolane-3-carbonitrile hydrochloride

• ChemBase ID: 283047
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: C1(C#N)(N)CCOC1.Cl
• Canonical SMILES: N#CC1(N)COCC1.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c6-3-5(7)1-2-8-4-5;/h1-2,4,7H2;1H
• InChIKey: LFBWJLGGOLNTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminooxolane-3-carbonitrile hydrochloride
• IUPAC Traditional name: 3-aminooxolane-3-carbonitrile hydrochloride
• Synonyms: 3-aminooxolane-3-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD20501945
• PubChem SID: 180668578
• PubChem CID: 54595595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7828044
• LogD (pH = 7.4): -0.9901316
• Log P: -0.96015316
• Molar Refractivity: 28.6326 cm^3
• Polarizability: 11.296153 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.553

Product Information

• Purity: 95%