6-Chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester (1140512-58-8)

The 6-Chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester, with the CAS registry number 1140512-58-8, has the systematic name of methyl 6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate. And the molecular formula of the chemical is C₉H₇ClN₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.898; (4)ACD/LogD (pH 7.4): 2.897; (5)ACD/BCF (pH 5.5): 93.78; (6)ACD/BCF (pH 7.4): 93.765; (7)ACD/KOC (pH 5.5): 897.908; (8)ACD/KOC (pH 7.4): 897.763; (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: 1.657; (14)Molar Refractivity: 53.288 cm³; (15)Molar Volume: 144.939 cm³; (16)Polarizability: 21.125×10^-24cm³; (17)Surface Tension: 61.313 dyne/cm; (18)Density: 1.453 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)c1cc2ccc(nc2[nH]1)Cl
(2)InChI: InChI=1/C9H7ClN2O2/c1-14-9(13)6-4-5-2-3-7(10)12-8(5)11-6/h2-4H,1H3,(H,11,12)
(3)InChIKey: ZJVSMPDCALHZOG-UHFFFAOYAJ