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| CAS No.: | 128293-64-1 |
|---|---|
| Name: | 4-TERT-BUTOXYCARBONYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C10H15N3O4 |
| Molecular Weight: | 241.247 |
| Synonyms: | 4-tert-Butoxycarbonylamino-1-methyl-1H-imidazole-2-carboxylicacid; |
| Density: | 1.29g/cm3 |
| Melting Point: | 200-201 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 43-36/37/38 |
| Safety: | 36/37-36/37/39-28-3 |
| PSA: | 93.45000 |
| LogP: | 1.53830 |
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- Total:35 Page 1 of 1 1
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Specification
The 4-tert-Butoxycarbonylamino-1-methyl-1H-imidazole-2-carboxylic acid with cas registry number of 128293-64-1, has the systematic name of 4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-imidazole-2-carboxylic acid. And it is also named 1H-Imidazole-2-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-.
Physical properties about this chemical are: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.16; (4)ACD/LogD (pH 7.4): -2.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 73.66 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 59.88 cm3; (15)Molar Volume: 185.5 cm3; (16)Polarizability: 23.73×10-24cm3; (17)Surface Tension: 44.8 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nc(NC(=O)OC(C)(C)C)cn1C;
(2)InChI: InChI=1/C10H15N3O4/c1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15/h5H,1-4H3,(H,12,16)(H,14,15);
(3)InChIKey: GZBSJWBQXNCOFP-UHFFFAOYAR;
(4)Std. InChI: InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15/h5H,1-4H3,(H,12,16)(H,14,15);
(5)Std. InChIKey: GZBSJWBQXNCOFP-UHFFFAOYSA-N