Basic information
- CAS
3378-93-6- Standard SMILES
CC1(C)N=C(N)N=C(N)N1OCc1ccc(Cl)c(Cl)c1- InChIKey
XDTNOYLBDDCJSK-UHFFFAOYSA-N- Molecular formula
- C12H15Cl2N5O
- Average molar mass
- 316.18 g/mol
- Monoisotopic mass
- 315.0653655
Overview
Clociguanil is a small molecule drug. The usage of the INN stem '-nil' in the name indicates that Clociguanil is a benzodiazepine receptor antagonist/agonist. Clociguanil has a monoisotopic molecular weight of 315.07 Da.
Names & identifiers
- Preferred name
- Clociguanil
- IUPAC
- 1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
- English name
- Clociguanil
- Molecular formula
- C12H15Cl2N5O
- Molecular weight
- 316.19
Names & synonyms
Clociguanil3378-93-6Clociguanilum32W4ZSE0X7DTXSID20187443RefChem:127017DTXCID301099344,6-diamino-1,2-dihydro-2,2-dimethyl-1-(3,4-dichlorobenzyloxy)-1,3,5-triazine.HClBRL 502161-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine4,6-Diamino-1-((3,4-dichlorobenzyl)oxy)-1,2-dihydro-2,2-dimethyl-s-triazine1,3,5-Triazine-2,4-diamine,1-[(3,4-dichlorophenyl)methoxy]-1,6-dihydro-6,6-dimethyl-, hydrochloride (1:1)
Show more names
WR-388391-[(3,4-Dichlorobenzyl)oxy]-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine1-[(3,4-Dichlorobenzyl)oxy]-1,2-dihydro-2,2-dimethyl-1,3,5-triazine-4,6-diamine1,3,5-Triazine-2,4-diamine, 1-[(3,4-dichlorophenyl)methoxy]-1,6-dihydro-6,6-dimethyl-
WR 38839ClociguaniloClociguanil [INN:BAN]22242-55-3Clociguanilum [INN-Latin]Clociguanilo [INN-Spanish]4,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(3,4-dichlorobenzyloxy)-1,3,5-triazine hydrochlorideBRN 0623134
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 437.8 · 437.8±55.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 8.06 · 8.06±0.40(Predicted)
- FDA UNII
- 32 W4ZSE0X7 · 32W4ZSE0X7
Chemistry & industry
Applications
UsesClociguanil (BRL 50216), a DHFR inhibitor (IC50: 55.6 nM), is an antimalarial agent. Clociguanil has sympathomimetic and antiarrhythmic action[1][2].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
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Compound notes
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