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928653-82-1

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Basic Information
CAS No.: 928653-82-1
Name: 5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylicacidtert-butylester
Molecular Structure:
Molecular Structure of 928653-82-1 (5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylicacidtert-butylester)
Formula: C12H13ClN2O2
Molecular Weight: 252.70
Synonyms: 1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid,5-chloro-,1,1-dimethylethyl ester;tert-butyl 5-chloropyrrolo[2,3-b]pyridine-1-carboxylate;5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester;
Density: 1.26 g/cm3
Boiling Point: 345.7 °C at 760 mmHg
Flash Point: 162.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 22
PSA: 44.12000
LogP: 3.47290
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Specification

The 5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylicacidtert-butylester, with the CAS registry number 928653-82-1, has the systematic name of tert-butyl 5-chloropyrrolo[2,3-b]pyridine-1-carboxylate. It is a kind of irritant chemical, and the molecular formula of this chemical is C12H13ClN2O2.

The physical properties of 5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylicacidtert-butylester are as following: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 44.12 Å2; (9)Index of Refraction: 1.579; (10)Molar Refractivity: 66.57 cm3; (11)Molar Volume: 200.1 cm3; (12)Polarizability: 26.39×10-24cm3; (13)Surface Tension: 41.4 dyne/cm; (14)Density: 1.26 g/cm3; (15)Flash Point: 162.9 °C; (16)Enthalpy of Vaporization: 58.98 kJ/mol; (17)Boiling Point: 345.7 °C at 760 mmHg; (18)Vapour Pressure: 6.03E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n2ccc1cc(Cl)cnc12
(2)InChI: InChI=1/C12H13ClN2O2/c1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15/h4-7H,1-3H3
(3)InChIKey: SNGGZUPWFCDVAO-UHFFFAOYAL