tert-butyl N-(5-bromo-1,3,4-thiadiazol-2-yl)carbamate

• ChemBase ID: 67911
• Molecular Formular: C7H10BrN3O2S
• Molecular Mass: 280.1422
• Monoisotopic Mass: 278.96770958
• SMILES: s1c(nnc1Br)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nnc(s1)Br)OC(C)(C)C
• InChI: InChI=1S/C7H10BrN3O2S/c1-7(2,3)13-6(12)9-5-11-10-4(8)14-5/h1-3H3,(H,9,11,12)
• InChIKey: FVENMKPZBGIYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromo-1,3,4-thiadiazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromo-1,3,4-thiadiazol-2-yl)carbamate
• Synonyms: N-Boc-2-Amino-5-bromo[1,3,4]thiadiazole

Database IDs

• CAS Number: 1048358-33-3
• MDL Number: MFCD11848382
• PubChem SID: 162033646
• PubChem CID: 53401478

CALCULATED PROPERTIES

• Acid pKa: 11.81987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.40757
• LogD (pH = 7.4): 2.4075544
• Log P: 2.4075701
• Molar Refractivity: 58.7795 cm^3
• Polarizability: 21.631138 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%