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Cas Database

Name	Sultamicillin tosilate	EINECS	645-303-4
CAS No.	83105-70-8	Density	N/A
PSA	278.91000	LogP	3.78170
Solubility	N/A	Melting Point	N/A
Formula	C₃₂H₃₈N₄O₁₂S₃	Boiling Point	1049.3 °C at 760 mmHg
Molecular Weight	766.871	Flash Point	588.4 °C
Transport Information	N/A	Appearance	white to off-white crystalline powder
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (((3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-2-yl)carboxyl)oxy)methyl ester, S,S-dioxide, p-toluenesulfonate, (2S-(2-alpha(2R,5S),5-alpha,6-beta(S*)))-;CP 49952 p-Toluenesulfonate;[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; 4-methylbenzenesulfonic acid;Sbtpc;VD 1827 p-Toluenesulfonate;Sultamicillin tosylate compacted;	Article Data	2

Sultamicillin tosilate Chemical Properties

Product Name: Sultamicillin tosilate (CAS NO.83105-70-8)

Molecular Formula: C₃₂H₃₈N₄O₁₂S₃
Molecular Weight: 766.85g/mol
Mol File: 83105-70-8.mol
Boiling point: 907.7 °C at 760 mmHg
Flash Point: 502.8 °C
Enthalpy of Vaporization: 132.03 kJ/mol
Vapour Pressure: 8E-34 mmHg at 25°C
H-Bond Donor: 3
H-Bond Acceptor: 13
Structure Descriptors of Sultamicillin tosilate (CAS NO.83105-70-8):
IUPAC Name: [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; 4-methylbenzenesulfonic acid
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C
Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C
InChI: InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1
InChIKey: FFCSPKNZHGIDQM-CGAOXQFVSA-N
Product Categories: API's

Sultamicillin tosilate Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	> 1gm/kg (1000mg/kg)		Drugs in Japan Vol. -, Pg. 608, 1995.
mouse	LD50	intraperitoneal	2356mg/kg (2356mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Chemotherapy Vol. 33(Suppl,
mouse	LD50	oral	> 10gm/kg (10000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Chemotherapy Vol. 33(Suppl,
mouse	LD50	subcutaneous	3181mg/kg (3181mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Chemotherapy Vol. 33(Suppl,
rat	LD50	intraperitoneal	1319mg/kg (1319mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Chemotherapy Vol. 33(Suppl,
rat	LD50	oral	> 10gm/kg (10000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Chemotherapy Vol. 33(Suppl,
rat	LD50	subcutaneous	4769mg/kg (4769mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Chemotherapy Vol. 33(Suppl,

Sultamicillin tosilate Specification

Sultamicillin tosilate , its CAS NO. is 83105-70-8, the synonyms are CP 49952 p-Toluenesulfonate ; Sbtpc ; VD 1827 p-Toluenesulfonate ; 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (((3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-2-yl)carboxyl)oxy)methyl ester, S,S-dioxide, p-toluenesulfonate, (2S-(2-alpha(2R*,5S*),5-alpha,6-beta(S*)))- .

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