1-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane

• ChemBase ID: 65431
• Molecular Formular: C7H11BrN4S
• Molecular Mass: 263.15804
• Monoisotopic Mass: 261.98877937
• SMILES: c1(sc(nn1)Br)N1CCCNCC1
• Canonical SMILES: Brc1nnc(s1)N1CCNCCC1
• InChI: InChI=1S/C7H11BrN4S/c8-6-10-11-7(13-6)12-4-1-2-9-3-5-12/h9H,1-5H2
• InChIKey: OIMOFEIMUFTFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane
• Synonyms: 1-(5-Bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD21333199
• PubChem SID: 162031170
• PubChem CID: 66545099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.029715
• LogD (pH = 7.4): -0.86519545
• Log P: 1.1286843
• Molar Refractivity: 58.5367 cm^3
• Polarizability: 21.475592 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%