N-(2-methoxyethyl)piperazine-2-carboxamide

• ChemBase ID: 286482
• Molecular Formular: C8H17N3O2
• Molecular Mass: 187.23948
• Monoisotopic Mass: 187.1320768
• SMILES: C1(C(=O)NCCOC)NCCNC1
• Canonical SMILES: COCCNC(=O)C1CNCCN1
• InChI: InChI=1S/C8H17N3O2/c1-13-5-4-11-8(12)7-6-9-2-3-10-7/h7,9-10H,2-6H2,1H3,(H,11,12)
• InChIKey: CQVFNNLPRBRFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)piperazine-2-carboxamide
• Synonyms: N-(2-methoxyethyl)piperazine-2-carboxamide

Database IDs

• MDL Number: MFCD18268320
• PubChem SID: 180672013
• PubChem CID: 63102532

CALCULATED PROPERTIES

• Acid pKa: 15.579635
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.504262
• LogD (pH = 7.4): -2.8269513
• Log P: -1.6691093
• Molar Refractivity: 49.0411 cm^3
• Polarizability: 19.712015 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.985

Product Information

• Purity: 95%