Products Categories
| CAS No.: | 77-27-0 |
|---|---|
| Name: | 5-ALLYL-5-[1-METHYLBUTYL]-2-THIOBARBITURIC ACID |
| Molecular Structure: | |
|
|
|
| Formula: | C12H18 N2 O2 S |
| Molecular Weight: | 254.353 |
| Synonyms: | 4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo- (9CI); Barbituric acid,5-allyl-5-(1-methylbutyl)-2-thio- (8CI);5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; Bio-Tal; NSC 120815;Thiamylal; Thioseconal |
| Density: | 1.16g/cm3 |
| Melting Point: | 132-133° |
| Solubility: | 1.298g/L(25 oC) |
| Hazard Symbols: | T |
| Risk Codes: | 23/24/25 |
| Safety: | Poison by intravenous route. Caution: Abuse may lead to habituation or addiction. When heated to decomposition it emits toxic fumes of SOx and NOx. |
| PSA: | 90.29000 |
| LogP: | 2.17360 |
- 81281-59-67-Benzylideneaminotheophylline
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.
Chemistry
IUPAC Name: 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Empirical Formula: C12H18N2O2S
Molecular Weight: 254.3485g/mol
XLogP3: 3.2
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 5
Tautomer Count: 5
Exact Mass: 254.108899
MonoIsotopic Mass: 254.108899
Topological Polar Surface Area: 58.2
Heavy Atom Count: 17
Formal Charge: 0
Complexity: 346
Index of Refraction: 1.551
Molar Refractivity: 69.96 cm3
Molar Volume: 219.1 cm3
Polarizability: 27.73×10-24cm3
Surface Tension: 48.3 dyne/cm
Density: 1.16 g/cm3
Canonical SMILES: CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C
InChI: InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey: XLOMZPUITCYLMJ-UHFFFAOYSA-N
Structure of 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid (CAS NO.77-27-0):
Toxicity Data With Reference
| 1. | ivn-rat LD50:66 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 89 (1955),292. | ||
| 2. | ivn-dog LD50:36,300 µg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 89 (1955),292. | ||
| 3. | ivn-rbt LD50:26 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 89 (1955),292. |
Safety Profile
Hazard Codes: 
T
Risk Statements: 23/24/25
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 36/37/39-45
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 3249
WGK Germany: 3
HazardClass: 6.1(b)
PackingGroup: III
Poison by intravenous route. Caution: Abuse may lead to habituation or addiction. When heated to decomposition it emits toxic fumes of SOx and NOx.
Specification
5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid , its cas register number is 77-27-0. It also can be called 5-Allyl-5-(1-methylbutyl)-2-thiobarbitursaeure ; EINECS 201-018-3 ; NSC 120815 ; Thiamylal ; Thioseconal ; UNII-01T23W89FR .
When heated to decomposition it emits toxic fumes of SOx and NOx.Wear suitable protective clothing, gloves and eye/face protection when contact with 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid (CAS NO.77-27-0). In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)