CAS No.916420-27-4,TERT-BUTYL 2,4-DICHLORO-5,6-DIHYDROPYRIDO[3,4-D]PYRIMIDINE-7(8H)-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	916420-27-4
Name:	TERT-BUTYL 2,4-DICHLORO-5,6-DIHYDROPYRIDO[3,4-D]PYRIMIDINE-7(8H)-CARBOXYLATE

Formula:	C₁₂H₁₅Cl₂N₃O₂
Molecular Weight:	304.176
Synonyms:	tert-butyl 2,4-dichloro-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate;7-Boc-2,4-dichloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;
EINECS:	1533716-785-6
Density:	1.352 g/cm³
Boiling Point:	423.1 °C at 760 mmHg
Flash Point:	209.7 °C
PSA:	55.32000
LogP:	3.01450

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Specification

The IUPAC name of tert-Butyl 2,4-dichloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate. With the CAS registry number 916420-27-4, it is also named as 7-Boc-2,4-dichloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine. The product's category is chiral chemicals. Besides, its molecular formula is C₁₂H₁₅Cl₂N₃O₂ and its molecular weight is 304.17.

The other characteristics of tert-Butyl 2,4-dichloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate can be summarized as: (1)XLogP3-AA: 2.9; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 4; (4)Rotatable Bond Count: 2; (5)Exact Mass: 303.054132; (6)MonoIsotopic Mass: 303.054132; (7)Topological Polar Surface Area: 55.3; (8)Heavy Atom Count: 19; (9)Complexity: 348; (10)ACD/LogP: 1.88; (11)# of Rule of 5 Violations: 0; (12)ACD/LogD (pH 5.5): 1.88; (13)ACD/LogD (pH 7.4): 1.88; (14)Freely Rotating Bonds: 2; (15)Index of Refraction: 1.56; (16)Molar Refractivity: 72.78 cm³; (17)Molar Volume: 224.8 cm³; (18)Polarizability: 28.85×10^-24cm³ ; (19)Surface Tension: 52.8 dyne/cm; (20)Density: 1.352 g/cm³; (21)Flash Point: 209.7 °C; (22)Enthalpy of Vaporization: 67.73 kJ/mol; (23)Boiling Point: 423.1 °C at 760 mmHg; (24)Vapour Pressure: 2.3E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)(C)OC(=O)N2CCc1c(nc(Cl)nc1Cl)C2
(2)InChI:InChI=1/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h4-6H2,1-3H3
(3)InChIKey:SAEOMPAQDWZLHC-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h4-6H2,1-3H3
(5)Std. InChIKey:SAEOMPAQDWZLHC-UHFFFAOYSA-N