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| CAS No.: | 394223-03-1 |
|---|---|
| Name: | 1H-Pyrrolo[2,3-b]pyridine-2-carboxaldehyde (9CI) |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C8H6N2O |
| Molecular Weight: | 146.148 |
| Synonyms: | 1H-Pyrrolo[2,3-b]pyridin-2-carbaldehyd; |
| Density: | 1.369 g/cm3 |
| PSA: | 45.75000 |
| LogP: | 1.37540 |
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Specification
The 1H-Pyrrolo[2,3-b]pyridine-2-carboxaldehyde with the CAS number 394223-03-1 is also called 1H-Pyrrolo[2,3-b]pyridin-2-carbaldehyd. Its molecular formula is C8H6N2O. This chemical belongs to the following product categories: (1)pyridine; (2)aldehyde.
The properties of the chemical are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 111; (8)ACD/KOC (pH 7.4): 113; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.747; (14)Molar Refractivity: 43.373 cm3; (15)Molar Volume: 106.761 cm3; (16)Polarizability: 17.194×10-24cm3; (17)Surface Tension: 71.011 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cc2cccnc2n1
(2)InChI: InChI=1/C8H6N2O/c11-5-7-4-6-2-1-3-9-8(6)10-7/h1-5H,(H,9,10)
(3)InChIKey: ATTNRYFIYJHUOG-UHFFFAOYAO