ethyl 2-carbamimidoylacetate hydrochloride

• ChemBase ID: 18005
• Molecular Formular: C5H11ClN2O2
• Molecular Mass: 166.60604
• Monoisotopic Mass: 166.05090528
• SMILES: C(C(=N)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(=N)N.Cl
• InChI: InChI=1S/C5H10N2O2.ClH/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H3,6,7);1H
• InChIKey: VOHFLYOSVGWQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamimidoylacetate hydrochloride
• IUPAC Traditional name: ethyl 2-carbamimidoylacetate hydrochloride
• Synonyms: Carbamimidoyl-acetic acid ethyl ester hydrochloride; Ethyl 3-amino-3-iminopropanoate hydrochloride

Database IDs

• CAS Number: 57508-48-2; 50551-10-5
• MDL Number: MFCD06797615
• PubChem SID: 160981312
• PubChem CID: 15555354

CALCULATED PROPERTIES

• Acid pKa: 16.33169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9804616
• LogD (pH = 7.4): -2.9410205
• Log P: -0.5655297
• Molar Refractivity: 42.9218 cm^3
• Polarizability: 12.628454 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%