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114-85-2

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Basic Information
CAS No.: 114-85-2
Name: 1-benzyl-2,3-dimethylguanidinium sulphate (2:1)
Molecular Structure:
Molecular Structure of 114-85-2 (1-benzyl-2,3-dimethylguanidinium sulphate (2:1))
Formula: C20H30N6•H2O4S
Molecular Weight: 452.64
Boiling Point: 282.1°C at 760 mmHg
Flash Point: 124.4°C
Safety: Poison by intraperitoneal, subcutaneous, and intravenous routes. Moderately toxic by ingestion. See also SULFATES. When heated to decomposition it emits toxic fumes of NOx and SOx.
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Chemistry

Product Name: Bethanidine sulfate (CAS NO.114-85-2)


Molecular Formula: C20H30N6•H2O4S
Molecular Weight: 452.64g/mol
Mol File: 114-85-2.mol
Boiling point: 282.1 °C at 760 mmHg
Flash Point: 124.4 °C
Enthalpy of Vaporization: 52.09 kJ/mol
Vapour Pressure: 0.00343 mmHg at 25°C
XLogP3-AA:
H-Bond Donor: 4
H-Bond Acceptor: 8
Structure Descriptors of Bethanidine sulfate (CAS NO.114-85-2):
  IUPAC Name: (N-benzyl-N'-methylcarbamimidoyl)-methylazanium sulfate
  Canonical SMILES: C[NH2+]C(=NC)NCC1=CC=CC=C1.C[NH2+]C(=NC)NCC1=CC=CC=C1.[O-]S(=O)(=O)[O-]
  InChI: InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,
3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4) 
  InChIKey: YTIJUXVIZLYQTB-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LDLo intravenous 100mg/kg (100mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 20, Pg. 36, 1963.
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 20, Pg. 36, 1963.
mouse LD50 intravenous 12mg/kg (12mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 20, Pg. 36, 1963.
mouse LD50 oral 520mg/kg (520mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 20, Pg. 36, 1963.
mouse LD50 subcutaneous 260mg/kg (260mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 20, Pg. 36, 1963.
rat LD50 intravenous 20mg/kg (20mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION		 Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 72, Pg. 837, 1976.

Safety Profile

Poison by intraperitoneal, subcutaneous, and intravenous routes. Moderately toxic by ingestion. See also SULFATES. When heated to decomposition it emits toxic fumes of NOx and SOx.

Specification

 Bethanidine sulfate ,its CAS NO. is 114-85-2,the synonyms is Regulin ; 1-Benzyl-2,3-dimethylguanidinium sulfate ; BW 467 C-60 ; Batel ; Bendogen ; Bentanidol ; Benzanidine ; Benzoxine ; Betaling ; Bethanidine sulfate ; Bethanidine, hemisulfate ; EINECS 204-056-9 ; Esbatal ; Eusmanid ; Guanidine, N,N'-dimethyl-N"-(phenylmethyl)-, sulfate (2:1) ; Hypersin ; N,N-Dimethyl''-(phenylmethyl)guanidine sulphate (2:1) ; N-Benzyl-N',N''-dimethylguanidine sulfate ; N-Benzyl-N',N''-dimethylguanidine sulphate ; NSC-106563 ; Regulin ; Tenathan ; 1-Benzyl-2,3-dimethylguanidinium sulphate (2:1) ; Guanidine, 1-benzyl-2,3-dimethyl-, sulfate(2:1) .