ethyl 3-imino-3-{[(methoxycarbonyl)amino]amino}propanoate

• ChemBase ID: 41816
• Molecular Formular: C7H13N3O4
• Molecular Mass: 203.19582
• Monoisotopic Mass: 203.09060591
• SMILES: C(=O)(NNC(=N)CC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)CC(=N)NNC(=O)OC
• InChI: InChI=1S/C7H13N3O4/c1-3-14-6(11)4-5(8)9-10-7(12)13-2/h3-4H2,1-2H3,(H2,8,9)(H,10,12)
• InChIKey: QXBNFJJIWCHQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-imino-3-{[(methoxycarbonyl)amino]amino}propanoate
• IUPAC Traditional name: ethyl 3-imino-3-{[(methoxycarbonyl)amino]amino}propanoate
• Synonyms: Methyl 2-(3-ethoxy-3-oxopropanimidoyl)-1-hydrazinecarboxylate

Database IDs

• MDL Number: MFCD00664782
• PubChem SID: 162046579
• PubChem CID: 9581602

CALCULATED PROPERTIES

• Acid pKa: 13.411421
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5109518
• LogD (pH = 7.4): -0.99382067
• Log P: -0.47085458
• Molar Refractivity: 67.9041 cm^3
• Polarizability: 18.34554 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%