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Basic Information
CAS No.: 781612-89-3
Name: tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
Molecular Structure:
Molecular Structure of 781612-89-3 (tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate)
Formula: C8H9Cl2N3
Molecular Weight: 218.08
Synonyms: 2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepine;
Density: 1.359 g/cm3
Boiling Point: 372.6 °C at 760 mmHg
Flash Point: 179.2 °C
PSA: 55.32000
LogP: 3.05700
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Specification

The systematic name of 2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepine is 2,4-dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine. With the CAS registry number 781612-89-3, it is also named as 5H-Pyrimido[4,5-d]azepine,2,4-dichloro-6,7,8,9-tetrahydro-. In addition, its molecular formula is C8H9Cl2N3 and its molecular weight is 218.08.

The other characteristics of 2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepine can be summarized as: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 37.81 Å2; (7)Index of Refraction: 1.566; (8)Molar Refractivity: 52.35 cm3; (9)Molar Volume: 160.3 cm3; (10)Polarizability: 20.75×10-24cm3; (11)Surface Tension: 49.9 dyne/cm; (12)Density: 1.359 g/cm3; (13)Flash Point: 179.2 °C; (14)Enthalpy of Vaporization: 61.98 kJ/mol; (15)Boiling Point: 372.6 °C at 760 mmHg; (16)Vapour Pressure: 9.49E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: C1CNCCc2c1c(nc(n2)Cl)Cl
(2)InChI: InChI=1/C8H9Cl2N3/c9-7-5-1-3-11-4-2-6(5)12-8(10)13-7/h11H,1-4H2
(3)InChIKey: RBVKAUNFZLPMEO-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H9Cl2N3/c9-7-5-1-3-11-4-2-6(5)12-8(10)13-7/h11H,1-4H2
(5)Std. InChIKey: RBVKAUNFZLPMEO-UHFFFAOYSA-N