1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene hydrobromide

• ChemBase ID: 151130
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: c1cc2c3c(c1)CCCN3CCC2.Br
• Canonical SMILES: C1CN2CCCc3c2c(C1)ccc3.Br
• InChI: InChI=1S/C12H15N.BrH/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;/h1,4-5H,2-3,6-9H2;1H
• InChIKey: KHWBRFVBPGPEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene hydrobromide
• IUPAC Traditional name: julolidine hydrobromide
• Synonyms: 2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine hydrobromide; Julolidine hydrobromide; 2,3,6,7-四氢-1H,5H-苯并[ij]喹嗪 氢溴酸盐; 久洛利定 氢溴酸盐

Database IDs

• CAS Number: 83646-41-7
• MDL Number: MFCD00198009
• PubChem SID: 24865457; 162245288
• PubChem CID: 12255670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.909309
• LogD (pH = 7.4): 3.048113
• Log P: 3.050204
• Molar Refractivity: 56.3078 cm^3
• Polarizability: 20.929016 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-242 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15N · HBr

DETAILS

Sigma Aldrich - 407518

Packaging
25 g in glass bottle