ethyl 3-(thiophen-2-yl)piperazine-1-carboxylate

• ChemBase ID: 44848
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: N1(CC(NCC1)c1cccs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCNC(C1)c1cccs1
• InChI: InChI=1S/C11H16N2O2S/c1-2-15-11(14)13-6-5-12-9(8-13)10-4-3-7-16-10/h3-4,7,9,12H,2,5-6,8H2,1H3
• InChIKey: YNIWHEQLSSKQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(thiophen-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 3-(thiophen-2-yl)piperazine-1-carboxylate
• Synonyms: 1-Ethoxycarbonyl-3-(2-thienyl)piperazine; 3-(2-Thienyl)piperazine-1-carboxylic acid ethyl ester; Ethyl 3-(2-thienyl)piperazine-1-carboxylate; 3-Thiophen-2-yl-piperazine-1-carboxylic acid ethyl ester; 3-(Thien-2-yl)-piperazine-1-carboxylic acid ethyl ester; Ethyl 3-(thien-2-yl)-piperazine-1-carboxylate; 3-(2-噻吩)哌嗪-1-甲酸乙酯

Database IDs

• CAS Number: 85803-50-5
• MDL Number: MFCD06245431
• PubChem SID: 162049611
• PubChem CID: 2771741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28696278
• LogD (pH = 7.4): 1.4670587
• Log P: 1.5543561
• Molar Refractivity: 62.5596 cm^3
• Polarizability: 24.59763 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5485

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%