1-azido-4-isothiocyanatobenzene

• ChemBase ID: 103036
• Molecular Formular: C7H4N4S
• Molecular Mass: 176.19846
• Monoisotopic Mass: 176.01566715
• SMILES: [N-]=[N+]=Nc1ccc(cc1)N=C=S
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)N=C=S
• InChI: InChI=1S/C7H4N4S/c8-11-10-7-3-1-6(2-4-7)9-5-12/h1-4H
• InChIKey: XMPGXADJZXSISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-azido-4-isothiocyanatobenzene
• Synonyms: 4-AZIDOPHENYLISOTHIOCYANATE

Database IDs

• CAS Number: 74261-65-7
• PubChem SID: 162091268
• PubChem CID: 194577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3119538
• LogD (pH = 7.4): 3.3015413
• Log P: 3.4154406
• Molar Refractivity: 53.4085 cm^3
• Polarizability: 18.251282 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150411

Heterobifunctional crosslinking agent which forms a crosslink over a range of 10A and is reported to facilitate the investigation of hydrophobically interacting sites between proteins and membrane lipids.

REFERENCES

• Sigrist, H., Zahler, P., Febs Lett. , 113 : 307, (1980).