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| CAS No.: | 116026-99-4 |
|---|---|
| Name: | (2-FORMYL-PYRIDIN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C11H14N2O3 |
| Molecular Weight: | 222.244 |
| Synonyms: | Carbamicacid, (2-formyl-3-pyridinyl)-, 1,1-dimethylethyl ester (9CI);(2-Formylpyridin-3-yl)carbamic acid tert-butyl ester;3-(tert-Butoxycarbonylamino)-2-pyridinecarboxaldehyde;tert-Butyl(2-formylpyridin-3-yl)carbamate; |
| Density: | 1.212 g/cm3 |
| Melting Point: | 79.4-79.6 °C |
| Boiling Point: | 294.957 °C at 760 mmHg |
| Flash Point: | 132.186 °C |
| Appearance: | White to off-white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 26-36/37-36 |
| PSA: | 68.29000 |
| LogP: | 2.31410 |
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- Total:32 Page 1 of 1 1
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Specification
This chemical is called (2-Formylpyridin-3-yl)carbamic acid tert-butyl ester, and its systematic name is tert-butyl (2-formylpyridin-3-yl)carbamate. With the molecular formula of C11H14N2O3, its molecular weight is 222.24. The CAS registry number of this chemical is 116026-99-4. Additionally, its product category is Pharmacetical.
Other characteristics of the (2-Formylpyridin-3-yl)carbamic acid tert-butyl ester can be summarised as followings: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 21; (6)ACD/BCF (pH 7.4): 22; (7)ACD/KOC (pH 5.5): 311; (8)ACD/KOC (pH 7.4): 317; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.29 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 60.978 cm3; (15)Molar Volume: 183.337 cm3; (16)Polarizability: 24.174×10-24cm3; (17)Surface Tension: 48.706 dyne/cm; (18)Density: 1.212 g/cm3; (19)Flash Point: 132.186 °C; (20)Enthalpy of Vaporization: 53.463 kJ/mol; (21)Boiling Point: 294.957 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1ncccc1NC(=O)OC(C)(C)C
2.InChI: InChI=1/C11H14N2O3/c1-11(2,3)16-10(15)13-8-5-4-6-12-9(8)7-14/h4-7H,1-3H3,(H,13,15)
3.InChIKey: AHTZIHDCJWVLKK-UHFFFAOYAP