Benzoic acid,4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-, monosodium salt,(S)- (9CI) supplier

Name
BENTIROMIDE
EINECS 255-530-7
CAS No. 41748-47-4
Density
Solubility
Melting Point ~210 °C
Formula C₂₃H₁₉N₂NaO₅
Boiling Point 797.1 °C at 760 mmHg
Molecular Weight 426.4
Flash Point 435.9 °C
Transport Information
Appearance powder
Safety 26-36
Risk Codes 36/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 118.56000
LogP 2.19940

Benzoic acid,4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-, monosodium salt,(S)- (9CI) 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

Product Name

BENTIROMIDE

Benzoic acid,4-[[2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-, monosodium salt,(S)- (9CI) Specification

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