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80148-45-4

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Basic Information
CAS No.: 80148-45-4
Name: 2-(3-hydroxy-2-{[(3-hydroxypyridin-2-yl)carbonyl]amino}phenyl)-1,3-benzoxazole-4-carboxylic acid
Article Data: 1
Molecular Structure:
Molecular Structure of 80148-45-4 (2-(3-hydroxy-2-{[(3-hydroxypyridin-2-yl)carbonyl]amino}phenyl)-1,3-benzoxazole-4-carboxylic acid)
Formula: C20H13N3O6
Molecular Weight: 391.34
Synonyms: 4-Benzoxazolecarboxylic acid, 2-(3-hydroxy-2-(((3-hydroxy-2-pyridinyl)carbonyl)amino)phenyl)-, (1alpha)-;2-[3-hydroxy-2-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]benzooxazole-4-carboxylic acid;4-Benzoxazolecarboxylic acid, 2-(3-hydroxy-2-(((3-hydroxy-2-pyridinyl)carbonyl)amino)phenyl)-;4-Benzoxazolecarboxylic acid,2-[3-hydroxy-2-[[(3-hydroxy-2- pyridinyl)carbonyl]amino]phenyl]-;A 33853;
Density: 1.588 g/cm3
Boiling Point: 644.9 °C at 760 mmHg
Flash Point: 343.8 °C
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Specification

The Antibiotic A 33853, with the CAS registry number 80148-45-4, is also known as 2-[3-Hydroxy-2-[(3-hydroxypyridine-2-carbonyl)-amino]-phenyl]-benzoxazole-4-carboxylic acid. Its classification code is Drug / Therapeutic Agent. This chemical's molecular formula is C20H13N3O6 and molecular weight is 391.3337. What's more, its systematic name is 2-(3-Hydroxy-2-{[(3-hydroxypyridin-2-yl)carbonyl]amino}phenyl)-1,3-benzoxazole-4-carboxylic acid.

Physical properties about Antibiotic A 33853 are: (1)ACD/LogP: 5.41; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 22.72; (6)ACD/BCF (pH 7.4): 1.27; (7)ACD/KOC (pH 5.5): 50.85; (8)ACD/KOC (pH 7.4): 2.85; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 103.99 Å2; (13)Index of Refraction: 1.77; (14)Molar Refractivity: 102.43 cm3; (15)Molar Volume: 246.3 cm3; (16)Polarizability: 40.6×10-24cm3; (17)Surface Tension: 89.8 dyne/cm; (18)Density: 1.588 g/cm3; (19)Flash Point: 343.8 °C; (20)Enthalpy of Vaporization: 99.99 kJ/mol; (21)Boiling Point: 644.9 °C at 760 mmHg; (22)Vapour Pressure: 1.63E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ncccc1O)Nc4c(O)cccc4c2nc3c(cccc3o2)C(=O)O
(2) InChI: InChI=1/C20H13N3O6/c24-12-6-1-4-10(15(12)22-18(26)17-13(25)7-3-9-21-17)19-23-16-11(20(27)28)5-2-8-14(16)29-19/h1-9,24-25H,(H,22,26)(H,27,28)
(3) InChIKey: LJVDLJDWXVPUAB-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 300 mg/kg (300 mg/kg)   United States Patent Document. Vol. #4293649,