8-Quinolinol, 5,7-dibromo-2-methyl-, 8-benzoate

HCID 77262

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Basic information

CAS: 3684-46-6
Standard SMILES: Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1
InChIKey: IJTPLVAAROHGGB-UHFFFAOYSA-N
Molecular formula: C17H11Br2NO2
Average molar mass: 421.1 g/mol
Monoisotopic mass: 418.91565

Overview

Broxaldine is roxaldine (Brobenzoxaldine) is an antiprotozoal agent. Broxaldine inhibits Clostridium difficile with a MIC value of 4 uM, and has antifungal effects.

Names & identifiers

Preferred name: 8-Quinolinol, 5,7-dibromo-2-methyl-, 8-benzoate
IUPAC: (5,7-dibromo-2-methylquinolin-8-yl) benzoate
English name: broxaldine
Molecular formula: C17H11Br2NO2
Molecular weight: 421.08

Names & synonyms

Broxaldine3684-46-6brobenzoxaldine5,7-Dibromo-8-benzoyloxyquinaldine6308U1DL5F5,7-dibromo-2-methyl-8-quinolylbenzoateRefChem:9146458-Quinolinol, 5,7-dibromo-2-methyl-, 8-benzoate222-971-1Broxaldina5,7-Dibromo-2-methyl-8-quinolinol benzoate esterMFCD00865040

Show more names

Aids112123Aids-112123Broxaldine, 10 mM in DMSOBroxaldine (Brobenzoxaldine)5,7-Bibromo-2-methylquinolin-8-ol5,7-Dibromo-8-benzoyloxy-2-methylquinoline5,7-Dibromo-2-methylquinoline-8-ol benzoate

5,7-Dibrom-2-methyl-8-chinolyl benzoat5,7-dibromo-2-methylquinolin-8-yl benzoate(5,7-dibromo-2-methylquinolin-8-yl) benzoate8-Quinolinol, 5,7-dibromo-2-methyl-, benzoateBroxaldinumC17H11Br2NO2Broxaldine [INN:DCF]Broxaldinum [INN-Latin]

Database identifiers

CAS: 3684-46-6
PubChem CID: 77262
DTXSID: DTXSID70863245
ChEMBL: CHEMBL2104247
ChEBI: CHEBI:232618
UNII: 6308U1DL5F
EC Number: 222-971-1
Nikkaji: J8.201E

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 400

Physicochemical properties

Boiling point: 538.1 · 538.1±50.0 °C(Predicted)
Density: 1.692 · 1.692±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: 5 mg/ml; · DMF: 5 mg/ml; DMF:PBS (pH 7.2) (1:2): 0.3 mg/ml; DMSO: 1 mg/ml
form: A solid
pka: 0.73 · 0.73±0.50(Predicted)
color: White to off-white
FDA UNII: 6308 U1DL5F · 6308U1DL5F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
RIDADR: 3249 · 3249
HazardClass: 6.1 · 6.1(b)
PackingGroup: III

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

ridadr: 3249
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 6.1(b)
packing_group: III
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesBroxaldine (Brobenzoxaldine) is an antiprotozoal agent. Broxaldine inhibits Clostridium difficile with a MIC value of 4 μM, and has antifungal effects[1][2].

Suppliers34 total

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

United Life Science020-82099279 18988968278 · [email protected]

InvivoChem中国13549236410 · [email protected]

Related reactions

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Compound notes

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