CAS No.4697-36-3,CARBENICILLIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4697-36-3
Name:	CARBENICILLIN
Article Data:	9

Formula:	C₁₇H₁₈N₂O₆S
Molecular Weight:	378.406
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- (9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-(2a,5a,6b)]-;Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-2-phenyl-(7CI,8CI);(a-Carboxybenzyl)penicillin;6-(a-Carboxyphenylacetamido)penicillanicacid;Carbenicillin;Carboxybenzylpenicillin;Carboxybenzylpenicillin acid;Pyocianil;
EINECS:	225-171-0
Density:	1.53 g/cm³
Boiling Point:	737.8 °C at 760 mmHg
Flash Point:	400 °C
Solubility:	451 mg/L at 25 °C
Appearance:	yellowish powder
Hazard Symbols:	Xn
Risk Codes:	10-42/43
Safety:	36/37
Transport Information:	UN 1170
PSA:	149.31000
LogP:	0.81530

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Specification

This chemical is called 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, and it can also be named as Carbenicillin. With the molecular formula of C₁₇H₁₈N₂O₆S, its molecular weight is 378.40. The CAS registry number of this chemical is 4697-36-3. Additionally, its classification codes are Anti-Bacterial Agents; Anti-Infective Agents; Drug / Therapeutic Agent; Mutation data. It should be stored at the temperature of -20°C.

Other characteristics of the 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- can be summarised as followings: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.7; (4)ACD/LogD (pH 7.4): -3.74; (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: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 118.52 Å²; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 92.6 cm³; (15)Molar Volume: 246.1 cm³; (16)Polarizability: 36.71×10^-24cm³; (17)Surface Tension: 79.5 dyne/cm; (18)Density: 1.53 g/cm³; (19)Flash Point: 400 °C; (20)Enthalpy of Vaporization: 112.96 kJ/mol; (21)Boiling Point: 737.8 °C at 760 mmHg; (22)Vapour Pressure: 7.42E-23 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is flammable. It may cause sensitization by inhalation and skin contact. Please wear suitable protective clothing and gloves if you use it.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(c1ccccc1)C(=O)O)[C@H]3SC2(C)C
2.InChI: InChI=1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
3.InChIKey: FPPNZSSZRUTDAP-UWFZAAFLBI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	2363mg/kg (2363mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Antibiotiki. Vol. 29, Pg. 361, 1984. Link to PubMed