-
Name
4-TERT-BUTOXYCARBONYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID
- EINECS
- CAS No. 128293-64-1
- Article Data8
- CAS DataBase
- Density 1.29g/cm3
- Solubility
- Melting Point 200-201 °C
- Formula C10H15N3O4
- Boiling Point
- Molecular Weight 241.247
- Flash Point
- Transport Information
- Appearance
- Safety 36/37-36/37/39-28-3
- Risk Codes 43-36/37/38
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms 4-tert-Butoxycarbonylamino-1-methyl-1H-imidazole-2-carboxylicacid;
- PSA 93.45000
- LogP 1.53830
4-tert-Butoxycarbonylamino-1-methyl-1H-imidazole-2-carboxylic acid 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
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