Basic information
- CAS
114-85-2- Standard SMILES
CN=C(NCc1ccccc1)[NH2+]C.CN=C(NCc1ccccc1)[NH2+]C.O=S(=O)([O-])[O-]- InChIKey
YTIJUXVIZLYQTB-UHFFFAOYSA-N- Molecular formula
- C20H32N6O4S
- Average molar mass
- 452.6 g/mol
- Monoisotopic mass
- 452.2205747
Overview
See also: Bethanidine Sulfate (preferred); Bethanidine (has active moiety).
Names & identifiers
- Preferred name
- Batel
- IUPAC
- bis((N-benzyl-N'-methylcarbamimidoyl)-methylazanium);sulfate
- English name
- 1-benzyl-2,3-dimethylguanidinium sulphate (2:1)
- Molecular formula
- C10H17N3O4S
- Molecular weight
- 275.32
Names & synonyms
BenzanidineBenzanidinBenzoxineBetalingEusmanidHypersinBatelBethanidine sulfate [USAN]BentanidolBenzaidinGuanidine, N,N'-dimethyl-N''-(phenylmethyl)-, sulfate (2:1)Bethanidine, hemisulfate
Show more names
EsbatalBendogenBethanidTenathanBetanidolBW 467C60
1-Benzyl-2,3-dimethylguanidine sulfate (1:1/2)NCGC00183050-01EINECS 204-056-9UNII-J4THI5N7O2BW 467 C-60N-Benzyl-N',N''-dimethylguanidine sulphateTenathan (TN)1-Benzyl-2,3-dimethylguanidinium sulphate (2:1)
Database identifiers
- CAS
114-85-2- PubChem CID
- 8248
- EC Number
- 204-056-9
Properties
Computed structural properties
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 262 oC · >262oC (dec.)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic, Light Sensitive
- FDA UNII
- 4 THI5N7O2 · J4THI5N7O2
- Toxicity
- 50 in · LD50 in mice (mg/kg): 12 i.v.; 150 i.p.; 260 s.c.; 520 by stomach intubation (Boura, Green)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationGuanidine, N,N'-dimethyl-N''-(phenylmethyl)-, sulfate (2:1): Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Toxicity
- LD50 in mice (mg/kg): 12 i.v.; 150 i.p.; 260 s.c.; 520 by stomach intubation (Boura, Green)
Chemistry & industry
Applications
UsesAntihypertensive.
Upstream & downstream products
Upstream raw materials
Suppliers7 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
南京世洲生物科技有限公司18351873721 · [email protected]
Related reactions
0 records
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Compound notes
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