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365996-87-8

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Basic Information
CAS No.: 365996-87-8
Name: tert-butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
Article Data: 7
Molecular Structure:
Molecular Structure of 365996-87-8 (tert-butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate)
Formula: C12H17N3O4S
Molecular Weight: 299.351
Synonyms: tert-butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate;tert-butyl 2-(methylsulfonyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;4-d]pyriMidine-6(7H)-carboxylate;tert-butyl 2-(Methylsulfonyl)-5H-pyrrolo[3;2-Methanesulfonyl-5,7-dihydro-pyrrolo[3,4-d]pyriMidine -6-carboxylic acid tert-butyl ester
Density: 1.33 g/cm3
Boiling Point: 481.207 °C at 760 mmHg
Flash Point: 244.825 °C
PSA: 97.84000
LogP: 2.14950
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Specification

The IUPAC name of tert-Butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate is tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate. With the CAS registry number 365996-87-8, it is also named as 6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylicacid, 5,7-dihydro-2-(methylsulfonyl)-, 1,1-dimethylethyl ester. The product's category is Chiral Chemicals. In addition, its molecular formula is C12H17N3O4S and its molecular weight is 299.35.

The other characteristics of tert-Butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate can be summarized as: (1)ACD/LogP: 0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.422; (4)ACD/LogD (pH 7.4): 0.422; (5)ACD/BCF (pH 5.5): 1.232; (6)ACD/BCF (pH 7.4): 1.232; (7)ACD/KOC (pH 5.5): 40.417; (8)ACD/KOC (pH 7.4): 40.417; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 97.84 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 71.901 cm3; (15)Molar Volume: 224.993 cm3; (16)Polarizability: 28.504×10-24cm3; (17)Surface Tension: 54.021 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 244.825 °C; (20)Enthalpy of Vaporization: 74.586 kJ/mol; (21)Boiling Point: 481.207 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)OC(=O)N1Cc2cnc(nc2C1)S(=O)(=O)C
(2)InChI: InChI=1/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
(3)InChIKey: OWHKZXFLURWFDL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
(5)Std. InChIKey: OWHKZXFLURWFDL-UHFFFAOYSA-N