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CAS No.: | 7598-68-7 |
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Name: | [[2,2-Dimethoxy-1-(4-methoxyphenyl)ethylidene]amino]urea |
Molecular Structure: | |
Formula: | C12H17N3O4 |
Molecular Weight: | 267.2811 |
Synonyms: | 2,2-Dimethoxy-1-(4-methoxyphenyl)ethanone semicarbazone; |
Density: | 1.22 g/cm3 |
PSA: | 95.17000 |
LogP: | 1.77770 |
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The [[2,2-Dimethoxy-1-(4-methoxyphenyl)ethylidene]amino]urea, with the CAS registry number 7598-68-7, is also known as 2,2-Dimethoxy-1-(4-methoxyphenyl)ethanone semicarbazone. This chemical's molecular formula is C12H17N3O4 and molecular weight is 267.2811. What's more, its IUPAC name is [2,2-Dimethoxy-1-(4-methoxyphenyl)ethylidene]amino]urea.
Physical properties about [[2,2-Dimethoxy-1-(4-methoxyphenyl)ethylidene]amino]urea: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 9.1; (6)ACD/BCF (pH 7.4): 9.1; (7)ACD/KOC (pH 5.5): 169.13; (8)ACD/KOC (pH 7.4): 169.02; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 67.78 cm3; (15)Molar Volume: 217.6 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Density: 1.22 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)N/N=C(/c1ccc(OC)cc1)C(OC)OC
(2) InChI: InChI=1/C12H17N3O4/c1-17-9-6-4-8(5-7-9)10(11(18-2)19-3)14-15-12(13)16/h4-7,11H,1-3H3,(H3,13,15,16)/b14-10-
(3) InChIKey: DNVNOZMJRFNVTQ-UVTDQMKNBT