Tetroxoprim
Basic information
- CAS
53808-87-0- Standard SMILES
COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC- InChIKey
WSWJIZXMAUYHOE-UHFFFAOYSA-N- Molecular formula
- C16H22N4O4
- Average molar mass
- 334.37 g/mol
- Monoisotopic mass
- 334.1641052
Overview
Tetroxoprim is a dimethoxybenzene.
Names & identifiers
- Preferred name
- Tetroxoprim
- IUPAC
- 5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
- English name
- tetroxoprim
- Molecular formula
- C16H22N4O4
- Molecular weight
- 334.37
Names & synonyms
Tetroxoprim53808-87-0TetroxoprimaTetroxoprimeTetroxoprimum5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine5R6712AY0KDTXSID802020852,4-Diamino-5-(3,5-dimethoxy-4-(2-methoxyethoxy)benzyl)pyrimidine2,4-diamino-5-[3,5-dimethoxy-4-(2-methoxyethoxy)benzyl]pyrimidinepiritrexin2,4-diamino-5-(3,5-dimethoxy-4(2-methoxy ethoxy)benzyl)pyrimidine
Show more names
Famoxadone Impurity 105-[3,5-Dimethoxy-4-(2-methoxyethoxy)benzyl]pyrimidine-2,4-diamine5-[3,5-Dimethoxy-4-(2-methoxyethoxy)benzyl]-2,4-pyrimidinediamine5-[[3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-2,4-pyrimidinediamine2,4-Pyrimidinediamine, 5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-
5-((3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl)methyl)pyrimidinediamine5-{[3,5-Dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine5-((3,5-dimethoxy-4-(2-methoxyethoxy)phenyl)methyl)pyrimidine-2,4-diamineRefChem:932870DTXCID80124576258-789-4He 781CHEMBL32039
Database identifiers
- CAS
53808-87-0- PubChem CID
- 65450
- DTXSID
DTXSID80202085- ChEMBL
CHEMBL32039- ChEBI
CHEBI:135420- UNII
- 5R6712AY0K
- EC Number
- 258-789-4
- Nikkaji
- J10.869C
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 349
Experimental & physicochemical properties
LogP0.56
Physicochemical properties
- Melting point
- 153 · 153-156° (Liebenow, Prikryl); mp 160.1° (eidem, J. Antimicrob. Chemother. 5, Suppl B, 15 (1979))
- Boiling point
- 564.1 · 564.1±60.0 °C(Predicted)
- Density
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light, stored under nitrogen
- solubility
- 16.67 mg/mL · DMSO : 16.67 mg/mL (49.85 mM; ultrasonic and warming and heat to 60°C)
- form
- Solid
- pka
- 8.25 · pKb 8.25(at 25℃)
- color
- White to off-white
- FDA UNII
- 5 R6712AY0K · 5R6712AY0K
- Toxicity
- 50 orally · LD50 orally in rats: 1357 mg/kg (Liebenow, Prikryl)
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
- Toxicity
- LD50 orally in rats: 1357 mg/kg (Liebenow, Prikryl)
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Applications
UsesTetroxoprim is an antimicrobial DHFR inhibitor[1].
Additional notes
DefinitionChEBI: Tetroxoprim is a dimethoxybenzene.
Related reactions
1 records
Compound notes
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