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CAS No.: | 130721-78-7 |
---|---|
Name: | (4-CHLORO-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C10H13ClN2O2 |
Molecular Weight: | 228.678 |
Synonyms: | 2-Boc-amino-4-chloropyridine; |
Density: | 1.245 g/cm3 |
Melting Point: | (dec) |
Boiling Point: | 274.3 °C at 760 mmHg |
Flash Point: | 119.7 °C |
Appearance: | White to off-white powder |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
Safety: | 36/37 |
PSA: | 51.22000 |
LogP: | 3.15500 |
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The Carbamic acid,N-(4-chloro-2-pyridinyl)-, 1,1-dimethylethyl ester, with the CAS registry number of 130721-78-7, is also known as 2-Boc-amino-4-chloropyridine. It belongs to the product category of Pharmacetical. Its molecular formula is C10H13ClN2O2 and molecular weight is 228.68. What's more, its IUPAC name is tert-Butyl N-(4-chloropyridin-2-yl)carbamate.
Physical properties about the Carbamic acid,N-(4-chloro-2-pyridinyl)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.4; (6)ACD/BCF (pH 7.4): 27.48; (7)ACD/KOC (pH 5.5): 371.85; (8)ACD/KOC (pH 7.4): 372.94; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.43 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 59.12 cm3; (15)Molar Volume: 183.6 cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Density: 1.245 g/cm3; (18)Flash Point: 119.7 °C; (19)Enthalpy of Vaporization: 51.27 kJ/mol; (20)Boiling Point: 274.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00545 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)Nc1nccc(Cl)c1
(2) InChI: InChI=1/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
(3) InChIKey: ATOQLEMIFREXLS-UHFFFAOYAZ