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Name |
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- |
EINECS | 200-505-8 |
CAS No. | 61-32-5 | Density | 1.44 g/cm3 |
PSA | 130.47000 | LogP | 1.27790 |
Solubility | N/A | Melting Point |
N/A |
Formula | C17H20N2O6S | Boiling Point | 640 °C at 760 mmHg |
Molecular Weight | 380.422 | Flash Point | 340.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
6-(2,6-Dimethoxybenzamido)penicillanic acid;Penicillin, (2,6-dimethoxyphenyl)-;[2S-(2a,5a,6b)]-6-[(2,6-Dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid;Methicillinum;Meticilline;(2,6-Dimethoxyphenyl)penicillin; |
Article Data | 3 |
6-aminopenicillanic acid trimethylsilyl ester
2-6-dimethoxybenzoic acid
methicillin
Conditions | Yield |
---|---|
(i) ClCO2Et, Et3N, CHCl3, dioxane, (ii) /BRN= 1082694/; Multistep reaction; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: CHCl3 2: (i) ClCO2Et, Et3N, CHCl3, dioxane, (ii) /BRN= 1082694/ View Scheme |
2-(Diethylamino)ethanol
methicillin
6-(2,6-dimethoxybenzamido)penicillinic acid 2-diethylaminoethyl ester hydrochloride
Conditions | Yield |
---|---|
Stage #1: 2-(Diethylamino)ethanol; methicillin With dmap; dicyclohexyl-carbodiimide In chloroform at 20℃; for 10h; Stage #2: With hydrogenchloride In diethyl ether; chloroform | 77.5% |
Conditions | Yield |
---|---|
With pyridine; dicyclohexyl-carbodiimide In dichloromethane |
methicillin
2-(2,6-dimethoxybenzamido)acetic acid
Conditions | Yield |
---|---|
With water |
methicillin
6β-(2,6-dimethoxy-benzoylamino)-1,1-dioxo-1λ6-penicillanic acid
Conditions | Yield |
---|---|
With potassium permanganate; phosphoric acid |
The 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, with the CAS registry number 61-32-5, is also known as 6-(2,6-Dimethoxybenzamido)penicillanic acid. Its EINECS number is 200-505-8. This chemical's molecular formula is C17H20N2O6S and molecular weight is 380.42. What's more, its IUPAC name is (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. Its classification codes are: Anti-Bacterial Agents, Anti-Infective Agents, Drug / Therapeutic Agent, Human Data, Mutation data. When you are using this chemical, please be cautious about it. It may cause damage to health. What's more, the product is harmful if swallowed.
Physical properties of 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.78; (4)ACD/LogD (pH 7.4): -2.46; (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: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 110.68 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 94.44 cm3; (15)Molar Volume: 262.5 cm3; (16)Polarizability: 37.44×10-24cm3; (17)Surface Tension: 67.3 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 340.9 °C; (20)Enthalpy of Vaporization: 99.32 kJ/mol; (21)Boiling Point: 640 °C at 760 mmHg; (22)Vapour Pressure: 2.94E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)c1c(OC)cccc1OC)[C@H]3SC2(C)C
(2)Std. InChI: InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
(3)Std. InChIKey: RJQXTJLFIWVMTO-TYNCELHUSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
man | TDLo | oral | 11gm/kg/32D-I (11000mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS | New England Journal of Medicine. Vol. 279, Pg. 1245, 1968. Link to PubMed |
man | TDLo | unreported | 229mg/kg/8D-I (229mg/kg) | KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED KIDNEY, URETER, AND BLADDER: HEMATURIA | Antimicrobial Agents and Chemotherapy Vol. -, Pg. 765, 1961. |
mouse | LD50 | intracrebral | 38340ug/kg (38.34mg/kg) | Journal of Antibiotics, Series B. Vol. 16, Pg. 40, 1963. | |
mouse | LD50 | intravenous | 3720mg/kg (3720mg/kg) | Antibiotiki. Vol. 10, Pg. 629, 1965. Link to PubMed |