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900514-09-2

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Basic Information
CAS No.: 900514-09-2
Name: (1H-PYRROLO[2,3-B]PYRIDIN-5-YLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER
Molecular Structure:
Molecular Structure of 900514-09-2 ((1H-PYRROLO[2,3-B]PYRIDIN-5-YLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER)
Formula: C13H17N3O2
Molecular Weight: 247.29
Synonyms: Carbamicacid, (1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-, 1,1-dimethylethyl ester (9CI);tert-Butyl (1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)carbamate;(1H-Pyrrolo[2,3-b]pyridin-5-ylmethyl)-carbamic acid tert-butyl ester;
Density: 1.198 g/cm3
Hazard Symbols: IrritantXi
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Specification

The CAS registry number of Carbamicacid, N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-, 1,1-dimethylethyl ester is 900514-09-2. The systematic name is tert-butyl N-(1H-pyrrolo[3,2-e]pyridin-5-ylmethyl)carbamate. In addition, the molecular formula is C13H17N3O2 and the molecular weight is 247.29. What's more, it is a kind of irritating chemical and should be stored in a cool and dry place.

Physical properties about Carbamicacid, N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.49; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 67.01 Å2; (9)Index of Refraction: 1.594; (10)Molar Refractivity: 70.03 cm3; (11)Molar Volume: 206.2 cm3; (12)Polarizability: 27.76 ×10-24cm3; (13)Surface Tension: 49.9 dyne/cm; (14)Density: 1.198 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)NCc1cc2ccnc2nc1
(2)InChI: InChI=1/C13H17N3O2/c1-13(2,3)18-12(17)16-8-9-6-10-4-5-14-11(10)15-7-9/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
(3)InChIKey: XIDJEMPYAHCGHE-UHFFFAOYAD