tert-butyl N-(2-{[(5-bromoquinoxalin-6-yl)carbamoyl]amino}ethyl)carbamate

• ChemBase ID: 163473
• Molecular Formular: C16H20BrN5O3
• Molecular Mass: 410.2657
• Monoisotopic Mass: 409.07495153
• SMILES: c12c(nccn1)ccc(c2Br)NC(=O)NCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1Br)nccn2)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20BrN5O3/c1-16(2,3)25-15(24)21-9-8-20-14(23)22-10-4-5-11-13(12(10)17)19-7-6-18-11/h4-7H,8-9H2,1-3H3,(H,21,24)(H2,20,22,23)
• InChIKey: OCUSQJMPUJGPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{[(5-bromoquinoxalin-6-yl)carbamoyl]amino}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{[(5-bromoquinoxalin-6-yl)carbamoyl]amino}ethyl)carbamate
• Synonyms: N-tert-Butyloxycarbonyl Hydroxy Brimonidine

Database IDs

• PubChem SID: 162257608
• PubChem CID: 71314448

CALCULATED PROPERTIES

• Acid pKa: 12.222213
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.890776
• LogD (pH = 7.4): 1.8907791
• Log P: 1.8907855
• Molar Refractivity: 96.3324 cm^3
• Polarizability: 37.865944 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B693545

Hydroxy Brimonidine (H830000) derivative.