ethyl 2,2-dimethylpropanecarboximidate hydrochloride

• ChemBase ID: 276788
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: C(=N)(C(C)(C)C)OCC.Cl
• Canonical SMILES: CCOC(=N)C(C)(C)C.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-5-9-6(8)7(2,3)4;/h8H,5H2,1-4H3;1H
• InChIKey: YUIDFFWDJJNONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dimethylpropanecarboximidate hydrochloride
• IUPAC Traditional name: ethyl 2,2-dimethylpropanecarboximidate hydrochloride
• Synonyms: ethyl 2,2-dimethylpropanecarboximidate hydrochloride

Database IDs

• MDL Number: MFCD00196042
• PubChem SID: 164332698
• PubChem CID: 12235056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.262117
• LogD (pH = 7.4): 1.8047442
• Log P: 2.0584877
• Molar Refractivity: 48.6047 cm^3
• Polarizability: 15.040784 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%