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| CAS No.: | 4337-69-3 |
|---|---|
| Name: | Guanidine, (2-mercaptoethyl)-, monohydrobromide |
| Molecular Structure: | |
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| 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 |
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| Conditions | Yield |
|---|---|
| With triethylamine In ethanol at 20℃; for 22h; |
- Total:16 Page 1 of 1 1
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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. |