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903129-86-2

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Basic Information
CAS No.: 903129-86-2
Name: (9H-Fluoren-9-yl)methyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
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)
Formula: C21H15Cl2N3O2
Molecular Weight: 412.27
Synonyms: 6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 2,4-dichloro-5,7-dihydro-, 9H-fluoren-9-ylmethyl ester;
Density: 1.462 g/cm3
Boiling Point: 606.1 °C at 760 mmHg
Flash Point: 320.3 °C
PSA: 55.32000
LogP: 4.98600
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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