Procaine penicilline G hydrate (6130-64-9)

The IUPAC name of Procaine penicilline G hydrate is 2-diethylaminoethyl 4-aminobenzoate; (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; hydrate. With the CAS registry number 6130-64-9, it is also named as 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-2alpha,5alpha,6beta))-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1) monohydrate; Abbocillin. The classification codes are Anti-Bacterial Agents, Anti-Infective Agents, Antibacterial, Drug / Therapeutic Agent and Human Data.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -2.06; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Enthalpy of Vaporization: 102.51 kJ/mol; (13)Vapour Pressure: 1.69E-18 mmHg at 25°C; (14)Rotatable Bond Count: 11; (15)Tautomer Count: 12; (16)Exact Mass: 588.26177; (17)MonoIsotopic Mass: 588.26177; (18)Topological Polar Surface Area: 169; (19)Heavy Atom Count: 41; (20)Complexity: 752.

When you are using this chemical, please be cautious about it as the following. It may cause sensitization by inhalation and skin contact. If you want to contact this product, you must wear suitable protective clothing.

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)Cc1ccccc1)[C@H]3SC2(C)C.O=C(OCCN(CC)CC)c1ccc(N)cc1.O;
2. InChI: InChI=1/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1.

The following is the toxicity data which has been tested.