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Name |
(4-Formylthiazol-2-yl)carbamic acid tert-butyl ester |
EINECS | N/A |
CAS No. | 494769-34-5 | Density | 1.32 g/cm3 |
PSA | 96.53000 | LogP | 2.37560 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H12N2O3S | Boiling Point | N/A |
Molecular Weight | 228.27 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Carbamicacid, (4-formyl-2-thiazolyl)-, 1,1-dimethylethyl ester (9CI);2-[(tert-Butoxycarbonyl)amino]-thiazole-4-carboxaldehyde;N-(4-Formylthiazol-2-yl)carbamic acid tert-butyl ester;(4-Formylthiazol-2-yl)carbamic acid tert-butyl ester; |
Article Data | 12 |
The systematic name of (4-Formylthiazol-2-yl)carbamic acid tert-butyl ester is tert-butyl (4-formyl-1,3-thiazol-2-yl)carbamate. With the CAS registry number 494769-34-5, it is also named as Carbamic acid,N-(4-formyl-2-thiazolyl)-, 1,1-dimethylethyl ester. In addition, its molecular formula is C9H12N2O3S and molecular weight is 228.27.
The other characteristics of (4-Formylthiazol-2-yl)carbamic acid tert-butyl ester can be summarized as: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.7; (8)ACD/KOC (pH 7.4): 1.57; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 96.53 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 59.36 cm3; (15)Molar Volume: 172.8 cm3; (16)Polarizability: 23.53×10-24cm3; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.32 g/cm3.
People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)OC(=O)Nc1nc(cs1)C=O
(2)InChI: InChI=1/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-10-6(4-12)5-15-7/h4-5H,1-3H3,(H,10,11,13)
(3)InChIKey: WJJQIZYBOFGKLA-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H12N2O3S/c1-9(2,3)14-8(13)11-7-10-6(4-12)5-15-7/h4-5H,1-3H3,(H,10,11,13)
(5)Std. InChIKey: WJJQIZYBOFGKLA-UHFFFAOYSA-N