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Name
TERT-BUTYL 2,4-DICHLORO-7,8-DIHYDROPYRIDO[4,3-D]PYRIMIDINE-6(5H)-CARBOXYLATE
- EINECS 1533716-785-6
- CAS No. 635698-56-5
- Article Data1
- CAS DataBase
- Density 1.352g/cm3
- Solubility
- Melting Point
- Formula C12H15Cl2N3O2
- Boiling Point 423.1 °C at 760 mmHg
- Molecular Weight 304.176
- Flash Point 209.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms tert-butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate;
- PSA 55.32000
- LogP 3.01450
Tert-Butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate Specification
The Tert-Butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate, with CAS registry number 635698-56-5, belongs to the following product category: Chiral Chemicals. It has the systematic name of tert-butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate. And the chemical formula of this chemical is C12H15Cl2N3O2.
Physical properties of Tert-Butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.81; (6)ACD/BCF (pH 7.4): 15.81; (7)ACD/KOC (pH 5.5): 251.11; (8)ACD/KOC (pH 7.4): 251.11; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.32 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 72.78 cm3; (15)Molar Volume: 224.8 cm3; (16)Polarizability: 28.85×10-24cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.352 g/cm3; (19)Flash Point: 209.7 °C; (20)Enthalpy of Vaporization: 67.73 kJ/mol; (21)Boiling Point: 423.1 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCc2nc(Cl)nc(Cl)c2C1
(2)InChI: InChI=1/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-5-4-8-7(6-17)9(13)16-10(14)15-8/h4-6H2,1-3H3
(3)InChIKey: YPTQBCCFRRAECZ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-5-4-8-7(6-17)9(13)16-10(14)15-8/h4-6H2,1-3H3
(5)Std. InChIKey: YPTQBCCFRRAECZ-UHFFFAOYSA-N
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