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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)-

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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)-

EINECS 225-171-0
CAS No. 4697-36-3 Density 1.53 g/cm3
PSA 149.31000 LogP 0.81530
Solubility 451 mg/L at 25 °C Melting Point N/A
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 Molecular Structure of 4697-36-3 (CARBENICILLIN) Hazard Symbols HarmfulXn
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;

Article Data 9

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

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