CAS No.63358-49-6,Aspoxicillin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	63358-49-6
Name:	Aspoxicillin

Formula:	C₂₁H₂₇N₅O₇S
Molecular Weight:	493.541
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;
Density:	1.51 g/cm³
Melting Point:	195-198° (dec)
Boiling Point:	985.1 °C at 760 mmHg
Flash Point:	549.5 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	215.87000
LogP:	0.35450

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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)	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.