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41748-47-4

Basic Information
CAS No.: 41748-47-4
Name: BENTIROMIDE
Molecular Structure:
Molecular Structure of 41748-47-4 (BENTIROMIDE)
Formula: C23H19N2NaO5
Molecular Weight: 426.4
Synonyms: N-Benzoyl-L-tyrosyl-p-aminobenzoicacid sodium salt;Sodium N-benzoyl-L-tyrosyl-p-aminobenzoate;sodium 4-{[N-(phenylcarbonyl)tyrosyl]amino}benzoate;sodium (S)-4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]benzoate;
EINECS: 255-530-7
Melting Point: ~210 °C
Boiling Point: 797.1 °C at 760 mmHg
Flash Point: 435.9 °C
Appearance: powder
Hazard Symbols: IrritantXi
Risk Codes: 36/38
Safety: 26-36
PSA: 118.56000
LogP: 2.19940
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Specification

The Benzoic acid,4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-, monosodium salt,(S)- (9CI), with the CAS registry number 41748-47-4, is also known as Sodium (S)-4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]benzoate. Its EINECS number is 255-530-7. This chemical's molecular formula is C23H19N2NaO5 and molecular weight is 426.4. What's more, its systematic name is sodium 4-{[N-(phenylcarbonyl)tyrosyl]amino}benzoate. Its storage temperature is 2-8 °C.

Physical properties of Benzoic acid,4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-, monosodium salt,(S)- (9CI) are: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 12.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 93.56; (8)ACD/KOC (pH 7.4): 2.5; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 87.15 Å2; (13)Flash Point: 435.9 °C; (14)Enthalpy of Vaporization: 121.56 kJ/mol; (15)Boiling Point: 797.1 °C at 760 mmHg; (16)Vapour Pressure: 8.46E-27 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [Na+].[O-]C(=O)c1ccc(cc1)NC(=O)C(NC(=O)c2ccccc2)Cc3ccc(O)cc3
(2)InChI: InChI=1/C23H20N2O5.Na/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30;/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30);/q;+1/p-1
(3)InChIKey: HEJYVLSWQWPKPQ-REWHXWOFAT