2,4-diazatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-3-amine hydrate hydrobromide

• ChemBase ID: 112070
• Molecular Formular: C11H12BrN3O
• Molecular Mass: 282.13648
• Monoisotopic Mass: 281.01637402
• SMILES: O.Br.Nc1nc2c3c([nH]1)cccc3ccc2
• Canonical SMILES: Nc1nc2cccc3c2c([nH]1)ccc3.O.Br
• InChI: InChI=1S/C11H9N3.BrH.H2O/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8;;/h1-6H,(H3,12,13,14);1H;1H2
• InChIKey: OOXFTZVZWUMSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diazatricyclo[7.3.1.0^5,^1^3]trideca-1(13),3,5,7,9,11-hexaen-3-amine hydrate hydrobromide; 2,4-diazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrate hydrobromide
• IUPAC Traditional name: 2,4-diazatricyclo[7.3.1.0^5,^1^3]trideca-1(13),3,5,7,9,11-hexaen-3-amine hydrate hydrobromide; 2,4-diazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,5,7,9(13),10-hexaen-3-amine hydrate hydrobromide
• Synonyms: 2-Aminoperimidine hydrobromide hydrate; 2-AMINO-PERINIDIN-HYDROBROMIDE; 2-氨基萘嵌间二氮杂苯 氢溴酸盐 水合物

Database IDs

• CAS Number: 40835-96-9; 313223-13-1
• EC Number: 255-101-4
• MDL Number: MFCD00150088
• PubChem SID: 24853881; 162097366
• PubChem CID: 2795579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23087107
• LogD (pH = 7.4): 0.31689772
• Log P: 1.6459001
• Molar Refractivity: 58.8576 cm^3
• Polarizability: 21.971033 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H9N3 · HBr · xH2O

DETAILS

MP Biomedicals - 05222411

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 232122

Packaging
5 g in glass bottle