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| CAS No.: | 198904-84-6 |
|---|---|
| Name: | tert-Butyl [[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C17H19N3O2 |
| Molecular Weight: | 297.357 |
| Synonyms: | Hydrazinecarboxylicacid, [[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester (9CI); |
| EINECS: | 631-554-7 |
| Density: | 1.1 g/cm3 |
| Appearance: | White solid |
| PSA: | 63.58000 |
| LogP: | 3.99810 |
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Specification
The Hydrazinecarboxylicacid, 2-[[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester, with the CAS registry number 198904-84-6, has the systematic name of tert-butyl (2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinecarboxylate. It is a kind of white solid, and belongs to the following product categories: Aromatics Compounds; Aromatics; Heterocycles. And the molecular formula of the chemical is C17H19N3O2.
The characteristics of Hydrazinecarboxylicacid, 2-[[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester are as followings: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 503; (6)ACD/BCF (pH 7.4): 525; (7)ACD/KOC (pH 5.5): 2949; (8)ACD/KOC (pH 7.4): 3077; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.58 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 87.176 cm3; (15)Molar Volume: 269.921 cm3; (16)Polarizability: 34.559×10-24cm3; (17)Surface Tension: 39.709 dyne/cm; (18)Density: 1.102 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N\N=C\c2ccc(c1ncccc1)cc2
(2)InChI: InChI=1/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)/b19-12+
(3)InChIKey: PIYYEQIVVRRORO-XDHOZWIPBR