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

• ChemBase ID: 65464
• Molecular Formular: C12H19BrN4O2S
• Molecular Mass: 363.27386
• Monoisotopic Mass: 362.04120887
• SMILES: N1(CCCN(CC1)c1sc(nn1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1nnc(s1)N1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19BrN4O2S/c1-12(2,3)19-11(18)17-6-4-5-16(7-8-17)10-15-14-9(13)20-10/h4-8H2,1-3H3
• InChIKey: LQQIYEAWAGAREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxylate
• Synonyms: tert-Butyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD21333198
• PubChem SID: 162031203
• PubChem CID: 66545098

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.411877
• LogD (pH = 7.4): 2.4118774
• Log P: 2.4118774
• Molar Refractivity: 83.5318 cm^3
• Polarizability: 31.100063 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Gum not distilled °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%