acetic acid ethyl 1-carbamimidoylpiperidine-4-carboxylate

• ChemBase ID: 54115
• Molecular Formular: C11H21N3O4
• Molecular Mass: 259.30214
• Monoisotopic Mass: 259.15320617
• SMILES: CC(=O)O.C1C(CCN(C1)C(=N)N)C(=O)OCC
• Canonical SMILES: CC(=O)O.CCOC(=O)C1CCN(CC1)C(=N)N
• InChI: InChI=1S/C9H17N3O2.C2H4O2/c1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;1-2(3)4/h7H,2-6H2,1H3,(H3,10,11);1H3,(H,3,4)
• InChIKey: FNECNVHKRNKUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid ethyl 1-carbamimidoylpiperidine-4-carboxylate
• IUPAC Traditional name: acetic acid ethyl 1-carbamimidoylpiperidine-4-carboxylate
• Synonyms: Ethyl 1-carbamimidoylpiperidine-4-carboxyate acetate

Database IDs

• MDL Number: MFCD10568351
• PubChem SID: 162058878
• PubChem CID: 50998878

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5368865
• LogD (pH = 7.4): -2.535852
• Log P: -0.121440895
• Molar Refractivity: 63.8277 cm^3
• Polarizability: 20.384132 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%