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| CAS No.: | 87-09-2 |
|---|---|
| Name: | almecillin |
| Molecular Structure: | |
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| Formula: | C13H18 N2 O4 S2 |
| Molecular Weight: | 330.429 |
| Synonyms: | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, (2S,5R,6R)- (9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-, [2S-(2a,5a,6b)]-; 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[2-(allylthio)acetamido]-3,3-dimethyl-7-oxo- (7CI,8CI); Penicillin O (6CI);Allomercaptomethylpenicillin; Allylmercaptomethylpenicillin;Allylmercaptomethylpenicillinic acid; Allylthiomethylpenicillin; Almecillin;Cer-O-Cillin; Penicillin AT; Penicillin, [(2-propenylthio)methyl]- |
| Density: | 1.41g/cm3 |
| Boiling Point: | 629.8°C at 760 mmHg |
| Flash Point: | 334.7°C |
| Safety: | Poison by intracerebral and intraspinal routes. Human systemic effects by multiple routes: changes in blood vessels. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also PENICILLIN and ALLYL COMPOUNDS. |
| PSA: | 137.31000 |
| LogP: | 0.86610 |
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Chemistry
The Molecular Structure of Allylmercaptomethylpenicillin (CAS NO.87-09-2):
Molecular Formula: C13H18N2O4S2
Molecular Weight: 330.423020 g/mol
IUPAC: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Density: 1.41 g/cm3
Classification: Drug / Therapeutic Agent,Human Data
Flash Point: 334.7 °C
Enthalpy of Vaporization: 101.67 kJ/mol
Boiling Point: 629.8 °C at 760 mmHg
Vapour Pressure: 1.76E-17 mmHg at 25°C
Nominal Mass: 330 Da
Average Mass: 330.423 Da
Monoisotopic Mass: 330.070797 Da
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -1.2
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
Polar Surface Area: 117.52Å2
Index of Refraction: 1.631
Molar Refractivity: 83.3 cm3
Molar Volume: 233.8 cm3
Surface Tension: 64.6 dyne/cm
Toxicity Data With Reference
| 1. | mul-wmn LDLo:35,827 µg/kg/6D-I:CVS | JOALAS Journal of Allergy, Including Allergy Abstracts. 31 (1960),455. | ||
| 2. | ice-mus LD50:45 mg/kg | JLCMAK Journal of Laboratory and Clinical Medicine. 34 (1949),126. | ||
| 3. | ice-dog LD50:6490 µg/kg | JLCMAK Journal of Laboratory and Clinical Medicine. 34 (1949),126. | ||
| 4. | isp-dog LD50:38 mg/kg | JLCMAK Journal of Laboratory and Clinical Medicine. 34 (1949),126. | ||
| 5. | ice-rbt LD50:5610 µg/kg | JLCMAK Journal of Laboratory and Clinical Medicine. 34 (1949),126. |
Safety Profile
Poison by intracerebral and intraspinal routes. Human systemic effects by multiple routes: changes in blood vessels. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also PENICILLIN and ALLYL COMPOUNDS.
Specification
Allylmercaptomethylpenicillin (CAS NO.87-09-2) is also called as Almecillin [INN] ; Penicillin O ; (2S,5R,6R)-6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure ; 4-27-00-05887 (Beilstein Handbook Reference) ; 6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ; Allylmercaptomethylpenicillinic acid ; Allylthiomethylpenicillin ; Almecilina ; Almecilina [INN-Spanish] ; Almecillin ; Almecillina ; Almecillina [DCIT] ; Almecilline ; Almecilline [INN-French] ; Almecillinum ; Almecillinum [INN-Latin] ; Almezillin ; BRN 0044307 ; Cer-O-Cillin ; Penicillin AT ; Penicillin O ; UNII6246WH0S1O ; 3,3-Dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)- .