tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate supplier

Name
Tert-butyl 2,4-dichloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate
EINECS
CAS No. 1065114-27-3
Article Data2
CAS DataBase
Density 1.311 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇Cl₂N₃O₂
Boiling Point 436.6 °C at 760 mmHg
Molecular Weight 218.08
Flash Point 217.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-butyl 2,4-dichloro-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxylate;tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate;tert-butyl 2,4-dichloro-5H,6H,7H,8H,9H-npyrimido[4,5-d]azepine-7-carboxylate;2,4-Dichloro-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxylic acid tert-butyl ester;Benzoic acid,2,4,5-trifluoro-,1,1-dimethylethyl ester;
PSA 55.32000
LogP 3.05700

tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate Specification

This chemical is called tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate, and it's also named as 2-Methyl-2-propanyl 2,4-dichloro-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxylate. With the molecular formula of C₁₃H₁₇Cl₂N₃O₂, its molecular weight is 218.08. The CAS registry number of this chemical is 1065114-27-3.

Other characteristics of the tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate can be summarised as followings: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 55.32 Å²; (9)Index of Refraction: 1.55; (10)Molar Refractivity: 77.39 cm³; (11)Molar Volume: 242.5 cm³; (12)Polarizability: 30.68×10^-24cm³; (13)Surface Tension: 50.4 dyne/cm; (14)Density: 1.311 g/cm³; (15)Flash Point: 217.8 °C; (16)Enthalpy of Vaporization: 69.3 kJ/mol; (17)Boiling Point: 436.6 °C at 760 mmHg; (18)Vapour Pressure: 8.02E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1.SMILES: CC(C)(C)OC(=O)N1CCc2c(nc(nc2Cl)Cl)CC1
2.InChI: InChI=1/C13H17Cl2N3O2/c1-13(2,3)20-12(19)18-6-4-8-9(5-7-18)16-11(15)17-10(8)14/h4-7H2,1-3H3
3.InChIKey: HNTXDMDMFRAXNR-UHFFFAOYAW

Product Name

Tert-butyl 2,4-dichloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate

tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate Specification

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