-
Name
Thiosulfuric acid, S-(2-(((3-(4,5-dimethyl-2-hydroxyphenyl)tricyclo(3. 3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester
- EINECS
- CAS No. 155622-18-7
- Density 1.48g/cm3
- Solubility
- Melting Point
- Formula C21H30 N2 O4 S2
- Boiling Point °Cat760mmHg
- Molecular Weight 438.612
- Flash Point °C
- Transport Information
- Appearance
- Safety A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Thiosulfuricacid (H2S2O3), S-[2-[[[3-(2-hydroxy-4,5-dimethylphenyl)tricyclo[3.3.1.13,7]dec-1-yl]methyl]amino]-2-iminoethyl]ester (9CI)
- PSA 144.16000
- LogP 5.52130
N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid Chemical Properties
IUPAC Name: : 1-[[(1-Amino-2-sulfosulfanylethylidene)amino]methyl]-3-(2-hydroxy-4,5-dimethylphenyl)adamantane
Synonyms of N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid (CAS NO.155622-18-7): Thiosulfuric acid, S-(2-(((3-(4,5-dimethyl-2-hydroxyphenyl)tricyclo(3.3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester
InChI: InChI=1/C21H30N2O4S2/c1-13-3-17(18(24)4-14(13)2)21-8-15-5-16(9-21)7-20(6-15,11-21)12-23-19(22)10-28-29(25,26)27/h3-4,15-16,24H,5-12H2,1-2H3,(H2,22,23)(H,25,26,27)
InChIKey: NJJZPQUQPLSVJD-UHFFFAOYAF
Std. InChI: InChI=1S/C21H30N2O4S2/c1-13-3-17(18(24)4-14(13)2)21-8-15-5-16(9-21)7-20(6-15,11-21)12-23-19(22)10-28-29(25,26)27/h3-4,15-16,24H,5-12H2,1-2H3,(H2,22,23)(H,25,26,27)
Std. InChIKey: NJJZPQUQPLSVJD-UHFFFAOYSA-N
CAS NO: 155622-18-7
Molecular Formula: C21H30N2O4S2
Molecular Weight: 438.6039
Molecular Structure : .png)
H bond acceptors: 6
H bond donors: 4
Freely Rotating Bonds: 7
Polar Surface Area: 101.88 Å2
Index of Refraction: 1.696
Molar Refractivity: 114.06 cm3
Molar Volume: 296.2 cm3
Surface Tension: 61.4 dyne/cm
Density: 1.48 g/cm3
N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 15mg/kg (15mg/kg) | Pharmaceutical Chemistry Journal Vol. 27, Pg. 585, 1993. |
N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid Safety Profile
A poison by intraperitoneal route. When N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid (CAS NO.155622-18-7) is heated to decomposition, it emits toxic vapors of NOx and SOx.
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