CAS No.100981-43-9,Ebrotidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	100981-43-9
Name:	Ebrotidine
Article Data:	4

Formula:	C₁₄H₁₇BrN₆O₂S₃
Molecular Weight:	477.43
Synonyms:	Benzenesulfonamide,N-[[[2-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]ethyl]amino]methylene]-4-bromo-,(E)-;Ebrodin;Ebrotidine;FI 3542;Ulsanic;
Density:	1.73 g/cm³
Melting Point:	142.5-146℃
Boiling Point:	672.3 °C at 760 mmHg
Flash Point:	360.4 °C
PSA:	195.24000
LogP:	4.79570

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Specification

The Benzenesulfonamide, N-[[[2-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]ethyl]amino]methylene]-4-bromo-, [N(E)]-, with the CAS registry number 100981-43-9, is also known as Ebrotidine. This chemical's molecular formula is C₁₄H₁₇BrN₆O₂S₃and molecular weight is 477.43. What's more, its IUPAC name is N-(4-Bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1, 3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide. This chemical's classification codes are Anti-ulcer Agents; Drug/Therapeutic Agent; Gastrointestinal Agents; Histamine Agents; Histamine Antagonists; Histamine H2 Antagonists; Neurotransmitter Agents; Reproductive Effect.

Physical properties about Benzenesulfonamide, N-[[[2-[[[2-[(aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]ethyl]amino]methylene]-4-bromo-, [N(E)]- are: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 1.58; (6)ACD/BCF (pH 7.4): 1.41; (7)ACD/KOC (pH 5.5): 11.95; (8)ACD/KOC (pH 7.4): 10.69; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 143.39 Å²; (13)Index of Refraction: 1.739; (14)Molar Refractivity: 110.94 cm³; (15)Molar Volume: 275.1 cm³; (16)Polarizability: 43.98×10^-24cm³; (17)Surface Tension: 72.2 dyne/cm; (18)Density: 1.73 g/cm³; (19)Flash Point: 360.4 °C; (20)Enthalpy of Vaporization: 98.75 kJ/mol; (21)Boiling Point: 672.3 °C at 760 mmHg; (22); (23)Vapour Pressure: 6.2E-18 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(cc1)S(=O)(=O)N/C=N/CCSCc2nc(/N=C(/N)N)sc2
(2) InChI: InChI=1/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)
(3) InChIKey: ZQHFZHPUZXNPMF-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	366mg/kg (366mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 490, 1997. Link to PubMed
mouse	LD50	intravenous	107mg/kg (107mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR	Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 490, 1997.
mouse	LD50	oral	> 2gm/kg (2000mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 490, 1997.
rat	LD50	intraperitoneal	316mg/kg (316mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 490, 1997.
rat	LD50	intravenous	100mg/kg (100mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA KIDNEY, URETER, AND BLADDER: HEMATURIA	Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 490, 1997.
rat	LD50	oral	> 8gm/kg (8000mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 490, 1997.