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7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylicacid, 4-chloro- (186519-92-6)

Identification
Name:7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylicacid, 4-chloro-
Synonyms:1H-Pyrrolo[2,3-d]pyrimidine-5-carboxylicacid, 4-chloro- (9CI);
CAS:186519-92-6
Molecular Formula: C7H4ClN3O2
Molecular Weight: 0
InChI: InChI=1/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11)
Molecular Structure: (C7H4ClN3O2) 1H-Pyrrolo[2,3-d]pyrimidine-5-carboxylicacid, 4-chloro- (9CI);
Properties
Density:1.751 g/cm3
Refractive index:1.762
Specification:

The cas register number of 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is 186519-92-6. It also can be called as 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylicacid, 4-chloro- and the Systematic name about this chemical is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid. It belongs to the Chiral chemicals.

Physical properties about 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid are: (1)ACD/LogP: 0.22; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 78.87Å2; (10)Index of Refraction: 1.762; (11)Molar Refractivity: 46.53 cm3; (12)Molar Volume: 112.7 cm3; (13)Polarizability: 18.44x10-24cm3; (14)Surface Tension: 100.3 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c2cnc1ncnc(Cl)c12
(2)InChI: InChI=1/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11)
(3)InChIKey: LRWDLEGXXQAORM-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11)
(5)Std. InChIKey: LRWDLEGXXQAORM-UHFFFAOYSA-N

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