2-propylisoquinolin-2-ium bromide

• ChemBase ID: 138328
• Molecular Formular: C12H14BrN
• Molecular Mass: 252.15026
• Monoisotopic Mass: 251.03096145
• SMILES: CCC[n+]1ccc2ccccc2c1.[Br-]
• Canonical SMILES: CCC[n+]1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C12H14N.BrH/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13;/h3-7,9-10H,2,8H2,1H3;1H/q+1;/p-1
• InChIKey: HXBKQAMIOUZDIX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylisoquinolin-2-ium bromide
• IUPAC Traditional name: 2-propylisoquinolin-2-ium bromide
• Synonyms: 2-Propylisoquinolinium bromide; 2-丙基异喹啉溴化鎓

Database IDs

• CAS Number: 86377-01-7
• MDL Number: MFCD00151842
• PubChem SID: 162232584; 24865828
• PubChem CID: 12957546

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.3189878
• LogD (pH = 7.4): -1.3189878
• Log P: -1.3189878
• Molar Refractivity: 55.7793 cm^3
• Polarizability: 22.777536 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H14BrN