CAS No.4337-69-3,Guanidine, (2-mercaptoethyl)-, monohydrobromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4337-69-3
Name:	Guanidine, (2-mercaptoethyl)-, monohydrobromide

Formula:	C₃H₁₀BrN₃S
Molecular Weight:	200.10
Synonyms:	2-Mercaptoethylguanidine-hydrobromide;2-Mercaptoethylguanidine hydrobromide;(N-(2-sulfanylethyl)carbamimidoyl)azanium bromide;
Boiling Point:	264.9 °C at 760 mmHg
Flash Point:	114 °C
PSA:	100.70000
LogP:	1.54830

Synthetic route

: 4337-69-3
(2-mercapto-ethyl)-guanidine; hydrobromide

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Rifamycin S

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3-(2-Guanidino-aethylmercapto)-rifamycin SV

Conditions

Conditions	Yield
With triethylamine In ethanol at 20℃; for 22h;

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Specification

The Guanidine, (2-mercaptoethyl)-, monohydrobromide is an organic ompound with the formula C₃H₁₀BrN₃S. The IUPAC name of this chemical is [N'-(2-sulfanylethyl)carbamimidoyl]azanium bromide. With the CAS registry number 4337-69-3, it is also named as 2-Mercaptoethylguanidine hydrobromide. The classification code is Drug / Therapeutic Agent.

The other characteristics of Guanidine, (2-mercaptoethyl)-, monohydrobromide can be summarized as: (1)ACD/LogP: -0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.3; (4)ACD/LogD (pH 7.4): -2.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Flash Point: 114 °C; (13)Enthalpy of Vaporization: 50.28 kJ/mol; (14)Vapour Pressure: 0.00945 mmHg at 25°C; (15)Rotatable Bond Count: 2; (16)Tautomer Count: 3; (17)Exact Mass: 198.977881; (18)MonoIsotopic Mass: 198.977881; (19)Topological Polar Surface Area: 67; (20)Heavy Atom Count: 8; (21)Complexity: 70.6.

People can use the following data to convert to the molecule structure.
1. SMILES:[Br-].N(=C(\N)[NH3+])\CCS
2. InChI:InChI=1/C3H9N3S.BrH/c4-3(5)6-1-2-7;/h7H,1-2H2,(H4,4,5,6);1H
3. InChIKey:LXVXSQZIJYNERR-UHFFFAOYAM
4. Std. InChI:InChI=1S/C3H9N3S.BrH/c4-3(5)6-1-2-7;/h7H,1-2H2,(H4,4,5,6);1H
5. Std. InChIKey:LXVXSQZIJYNERR-UHFFFAOYSA-N

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	452mg/kg (452mg/kg)		Yakugaku Zasshi. Journal of Pharmacy. Vol. 93, Pg. 25, 1973.