(3-{[(ethylimino)methylidene]amino}propyl)dimethylamine; iodomethane

• ChemBase ID: 295183
• Molecular Formular: C9H20IN3
• Molecular Mass: 297.17967
• Monoisotopic Mass: 297.07019566
• SMILES: CCN=C=NCCCN(C)C.CI
• Canonical SMILES: CCN=C=NCCCN(C)C.CI
• InChI: InChI=1S/C8H17N3.CH3I/c1-4-9-8-10-6-5-7-11(2)3;1-2/h4-7H2,1-3H3;1H3
• InChIKey: ASYVZGDYOMRIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(ethylimino)methylidene]amino}propyl)dimethylamine; iodomethane
• IUPAC Traditional name: (3-{[(ethylimino)methylidene]amino}propyl)dimethylamine; methyl iodide
• Synonyms: N-Ethyl-N'-(3-dimethylaminopropyl)carbodiimide methiodide; 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide methiodide; 1-(3-二甲基氨丙基)-3-乙基碳二酰亚胺碘甲烷盐

Database IDs

• CAS Number: 22572-40-3
• EC Number: 245-095-1
• MDL Number: MFCD00011833
• Beilstein Number: 4162760
• PubChem SID: 180680714
• PubChem CID: 10236463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7715313
• LogD (pH = 7.4): -1.5289264
• Log P: 0.62913024
• Molar Refractivity: 47.9251 cm^3
• Polarizability: 18.138767 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96°C

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Peptide coupling reagent: both the reagent and the urea by-product are soluble in neutral aqueous media.