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Benzoic acid,4-amino-3-butoxy-, 2-(diethylamino)ethyl ester (99-43-4)

Identification
Name:Benzoic acid,4-amino-3-butoxy-, 2-(diethylamino)ethyl ester
Synonyms:2-Diethylaminoethyl4-amino-3-butoxybenzoate;3-Butoxy-4-aminobenzoic acid 2-diethylaminoethyl ester;4-Amino-3-butoxybenzoic acid 2-diethylaminoethyl ester;Benoxinate;Conjucain;Dorsacain;Novesinol;Oxybucaine;Oxybuprocaine;Prescaina;
CAS:99-43-4
Molecular Formula: C17H28N2O3
Molecular Weight: 308.42
InChI: InChI=1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
Molecular Structure: (C17H28N2O3) 2-Diethylaminoethyl4-amino-3-butoxybenzoate;3-Butoxy-4-aminobenzoic acid 2-diethylaminoethyl ester;4...
Properties
Flash Point: 224.1°C
Boiling Point: 446.9°Cat760mmHg
Density:1.052g/cm3
Refractive index:1.524
Specification:

The Oxybuprocaine with the cas number 99-43-4, is also called 4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid. The IUPAC name is 2-diethylaminoethyl 4-amino-3-butoxybenzoate. This chemical belongs the following classification code: (1)Anesthetics ; (2)Anesthetics, local ; (3)Central Nervous System Agents ; (4)Central Nervous System Depressants ; (5)Drug / Therapeutic Agent ; (6)Peripheral Nervous System Agents ; (7)Sensory System Agents.

Properties Computed from Structure: (1)XLogP3-AA: 3.1; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 5; (4)Rotatable Bond Count: 11; (5)Tautomer Count: 3; (6)Exact Mass: 308.209993; (7)MonoIsotopic Mass: 308.209993; (8)Topological Polar Surface Area: 64.8; (9)Heavy Atom Count:22; (10)Formal Charge: 0; (11)Complexity: 308; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)SMILES: c1(cc(c(N)cc1)OCCCC)C(OCCN(CC)CC)=O
(2)InChI: InChI=1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 37mg/kg (37mg/kg)   Anesthesia and Analgesia Vol. 38, Pg. 265, 1959.
 
mouse LD50 intravenous 7800ug/kg (7.8mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 612, 1953.
 
mouse LD50 subcutaneous 75mg/kg (75mg/kg)   Anesthesia and Analgesia Vol. 38, Pg. 265, 1959.
 
quail LD50 oral 100mg/kg (100mg/kg)   Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.

Flash Point: 224.1°C
Safety Data
 

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