1-cyclopropanecarbonylpiperazine

• ChemBase ID: 117366
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C(=O)(C1CC1)N1CCNCC1
• Canonical SMILES: O=C(C1CC1)N1CCNCC1
• InChI: InChI=1S/C8H14N2O/c11-8(7-1-2-7)10-5-3-9-4-6-10/h7,9H,1-6H2
• InChIKey: KIALFUYSJAAJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonylpiperazine
• IUPAC Traditional name: 1-cyclopropanecarbonylpiperazine
• Synonyms: 1-(Cyclopropylcarbonyl)piperazine; 1-(cyclopropylcarbonyl)piperazine hydrochloride; Cyclopropyl(piperazin-1-yl)Methanone; 1-环丙甲酰基哌嗪

Database IDs

• CAS Number: 59878-57-8
• MDL Number: MFCD03428576; MFCD06369645
• PubChem SID: 162102117; 24883942
• PubChem CID: 2064235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6139503
• LogD (pH = 7.4): -0.8998991
• Log P: -0.33906832
• Molar Refractivity: 42.4139 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C/0.15 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.087 g/mL at 25 °C
• Refractive Index: n20/D 1.524
• Partition Coefficient: -0.652

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C8H14N2O

DETAILS

Sigma Aldrich - 653314

Packaging
1, 5 g in glass bottle