(1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
Basic information
- CAS
637-32-1- Standard SMILES
CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1.Cl- InChIKey
SARMGXPVOFNNNG-UHFFFAOYSA-N- Molecular formula
- C11H17Cl2N5
- Average molar mass
- 290.19 g/mol
- Monoisotopic mass
- 289.086101
Overview
See also: Proguanil Hydrochloride (preferred); Proguanil (has active moiety); Atovaquone; proguanil hydrochloride (component of).
Names & identifiers
- Preferred name
- (1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
- IUPAC
- 1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
- English name
- Chlorguanide Hydrochloride
- Molecular formula
- C11H17Cl2N5
- Molecular weight
- 290.19
Names & synonyms
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochlorideMFCD01732193N1-(4-Chlorophenyl)-N5-isopropylbiguanide HydrochlorideN-(4-Chlorophenyl)-N inverted exclamation marka-(1-methylethyl)imidodicarbonimidic diamide monohydrochloride1189671-34-8Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N'-(1-methylethyl)-,monohydrochlorideProguanil hydrochloride CRSMLS002154090SCHEMBL218859SCHEMBL218860C11H17Cl2N5orb1221928
Show more names
Proguanil HCLPROGUANIL HYDROCHLORIDEm48883359rpdiguanylPaludrinsn12,837ChlorguanidChloroquanilChlorguanideHCl
orb1302902SCHEMBL28088697AC6521Proguanil for system suitability CRSFC19929SMR001233398SY047809NS00079833
Properties
Computed structural properties
- Topological polar surface area
- 88.8 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
Collision Cross Section161 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 249 · 249-2510C
- storage temp.
- 2 · 2-8°C
- solubility
- 1 mg/mL · acetonitrile: water: ~1mg/mL (60/40)
- form
- solid
- color
- White to off-white
- Water Solubility
- 1 mg/mL · acetonitrile: water: ~1mg/mL (60/40)
- InChI
- 1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H
- InChIKey
- SARMGXPVOFNNNG-UHFFFAOYSA-N
- SMILES
- Cl.CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 71 Y86M0WT · R71Y86M0WT
- UNSPSC Code
- 51101906 · 51101906
- NACRES
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
- wgk
- 3
- rtecs
- DU1750000
- ridadr
- 3249
- hs_code
- 2925294500
- Toxicity
- LD50 orally in rats: 200 mg/kg (Schmidt)
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P330+P331+P310
Chemistry & industry
Applications
UsesProguanil (chlorguanide) may be used in anti-parasitic protozoan drug development to study its pharmacokinetics, metabolism, safety, efficacy and methods of delivery as an antimalarial drug.
UsesChlorguanide Hydrochloride can be intended for use as an internal standard for the quantification of Proguanil by GC- or LC-mass spectrometry.
General DescriptionProguanil hydrochloride is a biguanide compound, widely used as an antimalarial drug. It exhibits sporontocidal activity, thereby rendering the gametocytes non-infective to the mosquito vector.Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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