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Aspoxicillin

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Name

Aspoxicillin

EINECS N/A
CAS No. 63358-49-6 Density 1.51 g/cm3
PSA 215.87000 LogP 0.35450
Solubility N/A Melting Point 195-198° (dec)
Formula C21H27N5O7S Boiling Point 985.1 °C at 760 mmHg
Molecular Weight 493.541 Flash Point 549.5 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 63358-49-6 (Aspoxicillin) Hazard Symbols IrritantXi
Synonyms

Glycinamide,N-methyl-D-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-(4-hydroxyphenyl)-,[2S-(2a,5a,6b)]-;Aspoxicillin;Doyle;TA 058;

 

Aspoxicillin Specification

The IUPAC name of Glycinamide,N-methyl-D-asparaginyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-(4-hydroxyphenyl)-,(2R)- is (2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. With the CAS registry number 63358-49-6, it is also named as Aspoxicillin. The product's categories are AR to AZAntibiotics; A; Alphabetic; Chemical Structure; Chromatography; OthersAnalytical Standards; Pharmacology Standards. In addition, its molecular formula is C21H27N5O7S and its molecular weight is 493.53338. Besides, this chemical should be stored at 2-8 °C.

The other characteristics of Glycinamide,N-methyl-D-asparaginyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-(4-hydroxyphenyl)-,(2R)- can be summarized as: (1)ACD/LogP: -0.53; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.13; (4)ACD/LogD (pH 7.4): -4.1; (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: 12; (10)H bond donors: 7; (11)Freely Rotating Bonds: 10; (12)Polar Surface Area: 145.31 Å2; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 122.14 cm3; (15)Molar Volume: 326.1 cm3; (16)Polarizability: 48.42×10-24cm3; (17)Surface Tension: 82.5 dyne/cm; (18)Density: 1.51 g/cm3; (19)Flash Point: 549.5 °C; (20)Enthalpy of Vaporization: 150.43 kJ/mol; (21)Boiling Point: 985.1 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)NC(=O)[C@H](N)CC(=O)NC)[C@H]3SC2(C)C
(2)InChI:InChI=1/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1
(3)InChIKey:BHELIUBJHYAEDK-OAIUPTLZBN
(4)Std. InChI:InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1
(5)Std. InChIKey:BHELIUBJHYAEDK-OAIUPTLZSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 8gm/kg (8000mg/kg)   Drugs in Japan Vol. -, Pg. 20, 1990.
mouse LD50 intravenous 8gm/kg (8000mg/kg)   Drugs in Japan Vol. -, Pg. 20, 1990.
rat LD50 intraperitoneal > 8gm/kg (8000mg/kg)   Drugs in Japan Vol. -, Pg. 20, 1990.
rat LD50 intravenous > 8gm/kg (8000mg/kg)   Drugs in Japan Vol. -, Pg. 20, 1990.

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