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CAS No.: | 133167-77-8 |
---|---|
Name: | N-Acetoacetcresidine sulfonic acid sodium salt |
Molecular Structure: | |
Formula: | C12H14O6NSNa |
Molecular Weight: | 323.302 |
Synonyms: | Benzenesulfonicacid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, monosodium salt (9CI);4-[(1,3-Dioxobutyl)amino]-5-methoxy-2-methyl-benzenesulfonic acid monosodium salt;Sodium 4-(acetoacetylamino)-5-methoxy-2-methylbenzenesulfonate;3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid sodium salt; |
EINECS: | 411-680-7 |
Appearance: | Liquid |
Hazard Symbols: | Xi |
Risk Codes: | 43 |
Safety: | 24-37 |
PSA: | 120.98000 |
LogP: | 1.97910 |
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The N-Acetoacetcresidine sulfonic acid sodium salt, with the CAS registry number 133167-77-8, is also known as 3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid sodium salt. This chemical's molecular formula is C12H14O6NSNa and molecular weight is 323.30. What's more, its systematic name is Sodium 4-(acetoacetylamino)-5-methoxy-2-methylbenzenesulfonate.
Physical properties of N-Acetoacetcresidine sulfonic acid sodium salt are: (1)ACD/LogP: 0.6; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.90; (4)ACD/LogD (pH 7.4): -2.90; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 109.36 Å2.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause sensitisation by skin contact, so you should avoid contact with skin. When using it, you need to wear suitable gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)c1cc(OC)c(NC(=O)CC(=O)C)cc1C
(2)Std. InChI: InChI=1S/C12H15NO6S.Na/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18;/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18);/q;+1/p-1
(3)Std. InChIKey: ZAUOYAYGXONHDV-UHFFFAOYSA-M