2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide

• ChemBase ID: 243064
• Molecular Formular: C7H15BrN4
• Molecular Mass: 235.1248
• Monoisotopic Mass: 234.0480085
• SMILES: C1(=NC2C(N1)CCCC2)NN.Br
• Canonical SMILES: NNC1=NC2C(N1)CCCC2.Br
• InChI: InChI=1S/C7H14N4.BrH/c8-11-7-9-5-3-1-2-4-6(5)10-7;/h5-6H,1-4,8H2,(H2,9,10,11);1H
• InChIKey: BYJGPKZXKZJIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide
• IUPAC Traditional name: 2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide
• Synonyms: 2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide

Database IDs

• MDL Number: MFCD22578580
• PubChem SID: 164298974
• PubChem CID: 71757151

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1829007
• LogD (pH = 7.4): -2.1195552
• Log P: 0.27574807
• Molar Refractivity: 54.2065 cm^3
• Polarizability: 16.598518 Å^3
• Polar Surface Area: 62.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.295

Product Information

• Purity: 95%