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944937-30-8

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Basic Information
CAS No.: 944937-30-8
Name: 3-IODO-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLICACIDMETHYLESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 944937-30-8 (3-IODO-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLICACIDMETHYLESTER)
Formula: C9H7IN2O2
Molecular Weight: 302.07
Synonyms: 3-Iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester;Methyl 3-iodo-1H-pyrrolo[3,2-e]pyridine-5-carboxylate;3-Iodo-7-azaindole-5-carboxylic acid methyl ester;
Density: 1.948 g/cm3
Hazard Symbols: IrritantXi
PSA: 54.98000
LogP: 1.95410
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Specification

The 1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 3-iodo-, methyl ester, with the CAS registry number 944937-30-8, is also known as 3-Iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester. This chemical's molecular formula is C9H7IN2O2 and molecular weight is 302.07. What's more, its systematic name is Methyl 3-iodo-1H-pyrrolo[3,2-e]pyridine-5-carboxylate.

Physical properties of 1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid, 3-iodo-, methyl ester are: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 54.98 Å2; (9)Index of Refraction: 1.72; (10)Molar Refractivity: 61.29 cm3; (11)Molar Volume: 155 cm3; (12)Polarizability: 24.3×10-24 cm3; (13)Surface Tension: 68 dyne/cm Density: 1.948 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc2c(nc1)ncc2I
(2)InChI: InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-6-7(10)4-12-8(6)11-3-5/h2-4H,1H3,(H,11,12)
(3)InChIKey: ABEUCTPKYMGJPZ-UHFFFAOYSA-N