1-(cyclopropylmethyl)piperazine

• ChemBase ID: 21850
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N1(CC2CC2)CCNCC1
• Canonical SMILES: N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C8H16N2/c1-2-8(1)7-10-5-3-9-4-6-10/h8-9H,1-7H2
• InChIKey: IVLIBVDZIYFXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)piperazine
• IUPAC Traditional name: 1-(cyclopropylmethyl)piperazine
• Synonyms: 1-(Cyclopropylmethyl)piperazine; [(Piperazin-1-yl)methyl]cyclopropane; 1-(Cyclopropylmethyl)piperazine; 1-环丙甲基哌嗪

Database IDs

• CAS Number: 57184-25-5; 4572-03-6
• MDL Number: MFCD00872053
• PubChem SID: 24884384; 160985157
• PubChem CID: 965875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1585124
• LogD (pH = 7.4): -1.9166498
• Log P: 0.4348184
• Molar Refractivity: 42.6855 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68 °C/3.5 mmHg; 68°C/3.5mm
• Flash Point: 170.6 °F; 77 °C; 77°C
• Density: 0.943; 0.943 g/mL at 25 °C
• Refractive Index: 1.489; n20/D 1.489
• Hydrophobicity(logP): 0.565

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H16N2

DETAILS

Sigma Aldrich - 658839

Packaging
1 g in glass bottle