cyclobutane-1,1-dicarboxamide

• ChemBase ID: 150156
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: C1CC(C1)(C(=O)N)C(=O)N
• Canonical SMILES: NC(=O)C1(CCC1)C(=O)N
• InChI: InChI=1S/C6H10N2O2/c7-4(9)6(5(8)10)2-1-3-6/h1-3H2,(H2,7,9)(H2,8,10)
• InChIKey: VEQSYQFANVTOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutane-1,1-dicarboxamide
• IUPAC Traditional name: cyclobutane-1,1-dicarboxamide
• Synonyms: NSC 147623; Cyclobutane-1,1-dicarboxamide; Cyclobutane-1,1-dicarboxylic acid monoamide; 环丁烷-1,1-二甲酰胺

Database IDs

• CAS Number: 33582-68-2; 845621-11-6
• MDL Number: MFCD04114274; MFCD00462212
• PubChem SID: 24881630; 162244317
• PubChem CID: 287568

CALCULATED PROPERTIES

• Acid pKa: 15.636407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.86515915
• LogD (pH = 7.4): -0.86515915
• Log P: -0.86515915
• Molar Refractivity: 34.5065 cm^3
• Polarizability: 13.547892 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Linear Formula: C4H6(CONH2)2

DETAILS

Sigma Aldrich - 596434

Packaging
5 g in glass bottle