methyl 2-methylpropanecarboximidate hydrochloride

• ChemBase ID: 71633
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: C(=N)(C(C)C)OC.Cl
• Canonical SMILES: COC(=N)C(C)C.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-4(2)5(6)7-3;/h4,6H,1-3H3;1H
• InChIKey: RMXGPHAHPIIESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylpropanecarboximidate hydrochloride
• IUPAC Traditional name: methyl 2-methylpropanecarboximidate hydrochloride
• Synonyms: Methyl 2-methylpropanimidoate hydrochloride

Database IDs

• CAS Number: 39739-60-1
• MDL Number: MFCD03844704
• PubChem SID: 162037106
• PubChem CID: 371709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69521314
• LogD (pH = 7.4): 0.8708073
• Log P: 1.1456653
• Molar Refractivity: 39.3551 cm^3
• Polarizability: 11.358007 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT