Basic information
- CAS
6001-93-0- Standard SMILES
CC(C)[NH2+]C(N)=NC(N)=Nc1ccc(Cl)c(Cl)c1.[Cl-]- InChIKey
SVJMILFDDBKCGG-UHFFFAOYSA-N- Molecular formula
- C11H16Cl3N5
- Average molar mass
- 324.6 g/mol
- Monoisotopic mass
- 323.047129
Overview
See also: Chlorproguanil Hydrochloride (preferred); Chlorproguanil (has active moiety).
Names & identifiers
- Preferred name
- [N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidoyl]-propan-2-ylazanium chloride
- IUPAC
- [N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidoyl]-propan-2-ylazanium chloride
- English name
- 1-(3,4-dichlorophenyl)-5-isopropylbiguanide monohydrochloride
- Molecular formula
- C11H16Cl3N5
- Molecular weight
- 324.63724
Names & synonyms
Proguanil USP RC FProguanil Related CoMpound FChloroproguanide hydrochlorideProguanil USP Related Compound FProguanil Impurity 6(Proguanil USP RC F)1-(3,4-Dichlorophenyl)-5-isopropylbiguanide hydrochloride1-(3,4-dichlorophenyl)-5-isopropylbiguanide monohydrochlorideProguanil Related Compound F (1-(3,4-dichlorophenyl)-5-isopropylbiguanide hydrochloride) (1568084)
Database identifiers
- CAS
6001-93-0- PubChem CID
- 22322
Properties
Computed structural properties
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 246 · 246-247 °C
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C11H15Cl2N5.ClH/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7;/h3-6H,1-2H3,(H5,14,15,16,17,18);1H
- InChIKey
- SVJMILFDDBKCGG-UHFFFAOYSA-N
- SMILES
- [Cl-].Clc1c(ccc(c1)\N=C(/N)\N=C([N+H2]C(C)C)N)Cl
- FDA UNII
- 6 T04V14CU9 · 6T04V14CU9
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P405-P501
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
- WGK Germany
- 1 · 1
- RTECS
- 1788900 · DU1788900
- HS Code
- 2925294500 · 2925294500
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
- Toxicity
- 50 oral · LD50 oral in mouse: 100mg/kg
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
- 1
- rtecs
- DU1788900
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2925294500
- Toxicity
- LD50 oral in mouse: 100mg/kg
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Applications
UsesProguanil Related Compound F USP reference standard, intended for use in specified quality tests and assays as specified in the USP compendia. Also, for use with USP monograph such as Proguanil Hydrochloride
Suppliers6 total
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
上海策嵘生物科技有限公司（定制合成实验室）13917420128 13062833949 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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