2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine dibromane hydrobromide

• ChemBase ID: 151611
• Molecular Formular: C9H17Br3N2
• Molecular Mass: 392.95668
• Monoisotopic Mass: 389.89418455
• SMILES: C1CCC2=NCCCN2CC1.Br.BrBr
• Canonical SMILES: C1CCN2C(=NCCC2)CC1.BrBr.Br
• InChI: InChI=1S/C9H16N2.Br2.BrH/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2;/h1-8H2;;1H
• InChIKey: QRUHFOGNKQZFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine dibromane hydrobromide
• IUPAC Traditional name: 1,8-diazabicycloundec-7-ene bromine hydrobromide
• Synonyms: 1,8-Diazabicyclo[5.4.0]undec-7-ene, compound with hydrogen tribromide (1:1); 1,8-二氮双环[5.4.0]十一烯溴酸盐

Database IDs

• CAS Number: 138666-59-8
• MDL Number: MFCD00191982
• PubChem SID: 24865093; 162245762
• PubChem CID: 56593867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.607904
• LogD (pH = 7.4): -1.5941415
• Log P: 0.80737644
• Molar Refractivity: 46.6048 cm^3
• Polarizability: 17.711895 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3260
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3260 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H17Br3N2

DETAILS

Sigma Aldrich - 402508

Packaging
5 g in glass bottle