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(9H-Fluoren-9-yl)methyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

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Name

(9H-Fluoren-9-yl)methyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

EINECS N/A
CAS No. 903129-86-2 Density 1.462 g/cm3
PSA 55.32000 LogP 4.98600
Solubility N/A Melting Point N/A
Formula C21H15Cl2N3O2 Boiling Point 606.1 °C at 760 mmHg
Molecular Weight 412.27 Flash Point 320.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 903129-86-2 ((9H-Fluoren-9-yl)methyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate) Hazard Symbols N/A
Synonyms

6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 2,4-dichloro-5,7-dihydro-, 9H-fluoren-9-ylmethyl ester;

 

(9H-Fluoren-9-yl)methyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate Specification

The (9H-Fluoren-9-yl)methyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate, with the CAS registry number 903129-86-2, is also known as 6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 2,4-dichloro-5,7-dihydro-, 9H-fluoren-9-ylmethyl ester. It belongs to the product categories of Chiral Chemicals. This chemical's molecular formula is C21H15Cl2N3O2 and molecular weight is 412.27. What's more, its systematic name are is called 9H-Fluoren-9-ylmethyl 2,4-dichloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Physical properties about (9H-Fluoren-9-yl)methyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate are: (1)ACD/LogP: 3.82; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.82; (4) ACD/LogD (pH 7.4): 3.82; (5) ACD/BCF (pH 5.5): 473.76; (6) ACD/BCF (pH 7.4): 473.76; (7) ACD/KOC (pH 5.5): 2862.65; (8) ACD/KOC (pH 7.4): 2862.65; (9) #H bond acceptors: 5; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 55.32 Å2; (13) Index of Refraction: 1.676; (14) Molar Refractivity: 106.11 cm3; (15) Molar Volume: 281.9 cm3; (16) Surface Tension: 65.6 dyne/cm; (17) Density: 1.462 g/cm3; (18) Flash Point: 320.3 °C; (19) Enthalpy of Vaporization: 90.09 kJ/mol; (20) Boiling Point: 606.1 °C at 760 mmHg; (21) Vapour Pressure: 1.23E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1nc(Cl)nc2CN(Cc12)C(=O)OCC5c3ccccc3c4ccccc45
(2) InChI: InChI=1/C21H15Cl2N3O2/c22-19-16-9-26(10-18(16)24-20(23)25-19)21(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2
(3) InChIKey: KDHGOSCKKDVTGX-UHFFFAOYAX

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