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| CAS No.: | 169280-83-5 |
|---|---|
| Name: | TERT-BUTYL [5-(HYDROXYMETHYL)PYRIDIN-2-YL)CARBAMATE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C11H16N2O3 |
| Molecular Weight: | 224.26 |
| Synonyms: | Tert-butyl [5-(hydroxymethyl)pyridin-2-yl]carbamate;(5-Hydroxymethyl-pyridin-2-yl)-carbamic acid tert-butyl ester; |
| EINECS: | -0 |
| Density: | 1.209 g/cm3 |
| Boiling Point: | 332.8 °C at 760 mmHg |
| Flash Point: | 155.1 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 71.45000 |
| LogP: | 1.99390 |
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Specification
The CAS registry number of Carbamic acid,[5-(hydroxymethyl)-2-pyridinyl]-,1,1-dimethylethyl ester is 169280-83-5. The systematic name is tert-butyl [5-(hydroxymethyl)pyridin-2-yl]carbamate. In addition, the molecular formula is C11H16N2O3 and the molecular weight is 224.26. It should be stored in a cool and dry place.
Physical properties about Carbamic acid,[5-(hydroxymethyl)-2-pyridinyl]-,1,1-dimethylethyl ester are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.03; (7)ACD/KOC (pH 5.5): 34.65; (8)ACD/KOC (pH 7.4): 35.6; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.66 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 60.67 cm3; (15)Molar Volume: 185.4 cm3; (16)Polarizability: 24.05 ×10-24cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.209 g/cm3; (19)Flash Point: 155.1 °C; (20)Enthalpy of Vaporization: 60.76 kJ/mol; (21)Boiling Point: 332.8 °C at 760 mmHg; (22)Vapour Pressure: 5.67E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)Nc1ncc(cc1)CO
(2)InChI: InChI=1/C11H16N2O3/c1-11(2,3)16-10(15)13-9-5-4-8(7-14)6-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
(3)InChIKey: BORDVYKLAFQRSP-UHFFFAOYAR