1-[(2Z)-3-chloroprop-2-en-1-yl]-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decan-1-ium chloride

• ChemBase ID: 133163
• Molecular Formular: C9H16Cl2N4
• Molecular Mass: 251.15614
• Monoisotopic Mass: 250.07520189
• SMILES: C1N2CN3CN1C[N+](C2)(C3)C/C=C\Cl.[Cl-]
• Canonical SMILES: Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3.[Cl-]
• InChI: InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-
• InChIKey: UKHVLWKBNNSRRR-ODZAUARKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2Z)-3-chloroprop-2-en-1-yl]-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decan-1-ium chloride
• IUPAC Traditional name: 1-[(2Z)-3-chloroprop-2-en-1-yl]-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decan-1-ium chloride
• Synonyms: 1-(cis-3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; 1-((Z)-3-Chloroallyl)-1,3,5,7-tetraazaadamantan-1-ium chloride

Database IDs

• CAS Number: 51229-78-8
• MDL Number: MFCD00151463
• PubChem SID: 24892653; 162227440
• PubChem CID: 6435993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.728562
• LogD (pH = 7.4): -2.7218418
• Log P: -2.7217555
• Molar Refractivity: 66.8733 cm^3
• Polarizability: 22.75715 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-22
• Safety Statements: 16-36
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302-H315-H317-H361-H411
• GHS Precautionary statements: P210-P273-P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95+%