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107400-97-5

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Basic Information
CAS No.: 107400-97-5
Name: 4-Chloro-5H-pyrimido[5,4-b]indole hydrochloride
Molecular Structure:
Molecular Structure of 107400-97-5 (4-Chloro-5H-pyrimido[5,4-b]indole hydrochloride)
Formula: C10H6ClN3.HCl
Molecular Weight: 240.09
Synonyms: 5H-Pyrimido[5,4-b]indole,4-chloro-, monohydrochloride (9CI);4-Chloro-5H-pyrimido[5,4-b]indole hydrochloride;
PSA: 41.57000
LogP: 3.56650
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Specification

The CAS register number of 4-Chloro-5H-pyrimido[5,4-b]indole hydrochloride is 107400-97-5. It also can be called as 5H-Pyrimido[5,4-b]indole,4-chloro-, hydrochloride (1:1) and the systematic name about this chemical is 4-chloro-5H-pyrimido[5,4-b]indol-1-ium chloride. The molecular formula about this chemical is C10H6ClN3.HCl and molecular weight is 240.09.

Physical properties about 4-Chloro-5H-pyrimido[5,4-b]indole hydrochloride are: (1)#H bond acceptors: 3; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 0; (4)Polar Surface Area: 21.7Å2.

Uses of 4-Chloro-5H-pyrimido[5,4-b]indole hydrochloride: it can be used to produce 1-chloro-9-methyl-9H-2,4,9-triaza-fluorene with sulfuric acid dimethyl ester at heating. This reaction is a kind of Methylation. It will need reagent Cs2CO3, 3A molecular sieves and solvent acetone with reaction time of 6 hours. The yield is about 35%.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].Clc3nc[nH+]c2c1c(cccc1)nc23
(2)InChI: InChI=1/C10H6ClN3.ClH/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9;/h1-5,14H;1H
(3)InChIKey: CGMRZDPPIWCBBU-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C10H6ClN3.ClH/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9;/h1-5,14H;1H
(5)Std. InChIKey: CGMRZDPPIWCBBU-UHFFFAOYSA-N