ethyl methanecarboximidate hydrochloride

• ChemBase ID: 148291
• Molecular Formular: C3H8ClNO
• Molecular Mass: 109.55472
• Monoisotopic Mass: 109.02944156
• SMILES: CCOC=N.Cl
• Canonical SMILES: CCOC=N.Cl
• InChI: InChI=1S/C3H7NO.ClH/c1-2-5-3-4;/h3-4H,2H2,1H3;1H
• InChIKey: JPUTTYRVDANTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl methanecarboximidate hydrochloride
• IUPAC Traditional name: ethyl methanecarboximidate hydrochloride
• Synonyms: Ethyl methanimidate hydrochloride; Ethyl formimidate hydrochloride; 甲亚胺乙酯 盐酸盐

Database IDs

• CAS Number: 16694-46-5
• MDL Number: MFCD00192154
• PubChem SID: 162242467; 24864683
• PubChem CID: 12578842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9792162
• LogD (pH = 7.4): -0.27471802
• Log P: 0.21025243
• Molar Refractivity: 30.4118 cm^3
• Polarizability: 7.6842756 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: HC(=NH)OC2H5·HCl

DETAILS

Sigma Aldrich - 396788

Packaging
10 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Bredinin via amination of an acyclic precursor1
• Amidine conjugates of the ornithine moiety of an antifungal2Reactant involved in:
• Intermolecular cyclization3
• Mo-catalyzed asymmetric ring-closing metathesis for synthesis of cyclid amides and amines4
• Synthesis of peptidic 1-cyanopyrrolidines5