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| CAS No.: | 849067-96-5 |
|---|---|
| Name: | 1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLIC ACID METHYL ESTER |
| Molecular Structure: | |
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| Formula: | C9H8N2O2 |
| Molecular Weight: | 176.175 |
| Synonyms: | Methyl1H-pyrrolo[2,3-b]pyridine-5-carboxylate;Methyl 7-azaindole-5-carboxylate; |
| Density: | 1.324 g/cm3 |
| Hazard Symbols: |
 Xi
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| PSA: | 54.98000 |
| LogP: | 1.34950 |
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Specification
The systematic name of 1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, methyl ester is methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate. With the CAS registry number 849067-96-5, it is also named as Methyl 7-azaindole-5-carboxylate. In addition, its molecular formula is C9H8N2O2 and its molecular weight is 176.17.
The other characteristics of 1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, methyl ester can be summarized as: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.71; (6)ACD/BCF (pH 7.4): 39.79; (7)ACD/KOC (pH 5.5): 485.14; (8)ACD/KOC (pH 7.4): 486.14; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.98 Å2; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 48.39 cm3; (15)Molar Volume: 132.9 cm3; (16)Polarizability: 19.18×10-24cm3; (17)Surface Tension: 59.7 dyne/cm; (18)Density: 1.324 g/cm3.
People can use the following data to convert to the molecule structure.
(1)SMILES: COC(=O)c1cc2ccnc2nc1
(2)InChI: InChI=1/C9H8N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7/h2-5H,1H3,(H,10,11)
(3)InChIKey: HUOFVBYYMPMLBQ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7/h2-5H,1H3,(H,10,11)
(5)Std. InChIKey: HUOFVBYYMPMLBQ-UHFFFAOYSA-N