ethyl 4-(propan-2-yl)piperazine-1-carboxylate

• ChemBase ID: 296045
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: CCOC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C10H20N2O2/c1-4-14-10(13)12-7-5-11(6-8-12)9(2)3/h9H,4-8H2,1-3H3
• InChIKey: HRMZRPQIFGCXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(propan-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-isopropylpiperazine-1-carboxylate
• Synonyms: Ethyl 4-isopropylpiperazine-1-carboxylate; Ethyl 4-(1-methylethyl)piperazine-1-carboxylate; 4-Isopropylpiperazine-1-carboxylic acid ethyl ester; 4-(1-甲基乙基)哌嗪-1-甲酸乙酯

Database IDs

• CAS Number: 61014-91-3
• MDL Number: MFCD08064222
• PubChem SID: 180681576
• PubChem CID: 116096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9175715
• LogD (pH = 7.4): 0.69338816
• Log P: 1.0136654
• Molar Refractivity: 55.849 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130°C/14mm
• Refractive Index: 1.4680

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%