CAS No.187725-00-4,1H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-, ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	187725-00-4
Name:	1H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-, ethyl ester
Article Data:	3

Formula:	C₉H₈ClN₃O₂
Molecular Weight:	225.634
Synonyms:	1H-Pyrrolo[2,3-d]pyrimidine-6-carboxylicacid, 4-chloro-, ethyl ester (9CI);4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylicacid ethyl ester;
Density:	1.458 g/cm³
Boiling Point:	356.1±52.0 °C(Predicted)
PSA:	67.87000
LogP:	1.78800

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Specification

The Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate, with CAS registry number 187725-00-4, belongs to the following product category: Chiral Chemicals. It has the systematic name of ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate. And the chemical formula of this chemical is C₉H₈ClN₃O₂.

Physical properties of Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 6.09; (6)ACD/BCF (pH 7.4): 5.99; (7)ACD/KOC (pH 5.5): 126.77; (8)ACD/KOC (pH 7.4): 124.79; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.87 Å²; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 56.01 cm³; (15)Molar Volume: 154.6 cm³; (16)Polarizability: 22.2×10^-24cm³; (17)Surface Tension: 65.2 dyne/cm; (18)Density: 1.458 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c2cc1c(ncnc1Cl)n2
(2)InChI: InChI=1/C9H8ClN3O2/c1-2-15-9(14)6-3-5-7(10)11-4-12-8(5)13-6/h3-4H,2H2,1H3,(H,11,12,13)
(3)InChIKey: BMVGJDTURCUCNP-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-5-7(10)11-4-12-8(5)13-6/h3-4H,2H2,1H3,(H,11,12,13)
(5)Std. InChIKey: BMVGJDTURCUCNP-UHFFFAOYSA-N