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)- supplier

Name
CARBENICILLIN
EINECS 225-171-0
CAS No. 4697-36-3
Article Data9
CAS DataBase
Density 1.53 g/cm³
Solubility 451 mg/L at 25 °C
Melting Point
Formula C₁₇H₁₈N₂O₆S
Boiling Point 737.8 °C at 760 mmHg
Molecular Weight 378.406
Flash Point 400 °C
Transport Information UN 1170
Appearance yellowish powder
Safety 36/37
Risk Codes 10-42/43
Molecular Structure
Hazard Symbols Xn
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;
PSA 149.31000
LogP 0.81530

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)- 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

Product Name

CARBENICILLIN

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)- Specification

Related Products

Hot Products