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259809-79-5

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Basic Information
CAS No.: 259809-79-5
Name: TERT-BUTYL 7,8-DIHYDRO-2-(METHYLSULFONYL)PYRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLATE
Article Data: 3
Molecular Structure:
Molecular Structure of 259809-79-5 (TERT-BUTYL 7,8-DIHYDRO-2-(METHYLSULFONYL)PYRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLATE)
Formula: C13H19N3O4S
Molecular Weight: 313.378
Synonyms: tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)
Density: 1.291g/cm3
Boiling Point: 495.624 °C at 760 mmHg
Flash Point: 253.544 °C
PSA: 97.84000
LogP: 2.19200
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Specification

The Tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate, with CAS registry number 259809-79-5, belongs to the following product category: Chiral Chemicals. It has the systematic name of tert-butyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate. And the chemical formula of this chemical is C13H19N3O4S.

Physical properties of Tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 19; (6)ACD/KOC (pH 7.4): 19; (7)#H bond acceptors: 7; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 97.84 Å2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 76.532 cm3; (13)Molar Volume: 242.731 cm3; (14)Polarizability: 30.34×10-24cm3; (15)Surface Tension: 51.437 dyne/cm; (16)Density: 1.291 g/cm3; (17)Flash Point: 253.544 °C; (18)Enthalpy of Vaporization: 76.322 kJ/mol; (19)Boiling Point: 495.624 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CS(=O)(=O)c1ncc2CN(CCc2n1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C13H19N3O4S/c1-13(2,3)20-12(17)16-6-5-10-9(8-16)7-14-11(15-10)21(4,18)19/h7H,5-6,8H2,1-4H3
(3)InChIKey: XJOLEDYHJUZKPW-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(17)16-6-5-10-9(8-16)7-14-11(15-10)21(4,18)19/h7H,5-6,8H2,1-4H3
(5)Std. InChIKey: XJOLEDYHJUZKPW-UHFFFAOYSA-N