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| CAS No.: | 462-47-5 |
|---|---|
| Name: | 3-aminopropanethiol |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C3H9NS |
| Molecular Weight: | 91.1772 |
| Synonyms: | 1-Amino-3-propanethiol;3-Amino-1-propanethiol;3-Aminopropanethiol;3-Mercapto-1-propylamine;3-Mercaptopropylamine;Homocysteamine;Mercaptopropylamine;NSC 123021; |
| EINECS: | 207-326-4 |
| Density: | 0.951 g/cm3 |
| Melting Point: | 112-113 °C |
| Boiling Point: | 151.4 °C at 760 mmHg |
| Flash Point: | 45.4°C |
| PSA: | 64.82000 |
| LogP: | 0.96530 |
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Specification
The 3-Aminopropane-1-thiol with the cas number 462-47-5 is also called 1-Propanethiol,3-amino- (6CI,7CI,8CI,9CI). Its EINECS registry number is 207-326-4. The molecular formula is C3H9NS. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.78; (4)ACD/LogD (pH 7.4): -1.96; (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: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 28.54 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 27.37 cm3; (15)Molar Volume: 95.7 cm3; (16)Polarizability: 10.85×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Enthalpy of Vaporization: 38.82 kJ/mol ; (19)Vapour Pressure: 3.67 mmHg at 25°C.
Preparation: This chemical can be prepared by [1,3]thiazinane-2-thione. This reaction needs reagent NaOH and solvent H2O at heating condition. The reaction time is 1.0 hours. The yield is 95%.
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Uses of 3-Aminopropane-1-thiol: This chemical can react with formaldehyde to product [1,3]thiazinane. This reaction needs solvent benzene at heating condition. The reaction time is 6.0 hours. The yield is 55%.
You can still convert the following datas into molecular structure:
(1)SMILES: SCCCN
(2)InChI: InChI=1/C3H9NS/c4-2-1-3-5/h5H,1-4H2
(3)InChIKey: IYGAMTQMILRCCI-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 125mg/kg (125mg/kg) | Radiation Research. Vol. 7, Pg. 13, 1957. |