6-chloro-3,5,8,11-tetraazatricyclo[7.4.0.02,]trideca-1(9),2(7),3,5,10,12-hexaene structure

3D Mol Similar

6-chloro-3,5,8,11-tetraazatricyclo[7.4.0.02,]trideca-1(9),2(7),3,5,10,12-hexaene

: Iupac Name：4-chloro-5H-pyrido[2,3]pyrrolo[2,4-d]pyrimidine; CAS No.: 1263285-23-9; Molecular Weight：204.617; Modify Date.: 2022-11-11 15:35

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1. Names and Identifiers

: 1.1 Name; 6-chloro-3,5,8,11-tetraazatricyclo[7.4.0.02,]trideca-1(9),2(7),3,5,10,12-hexaene; 1.2 Synonyms; 1-Chloro-9H-2,4,7,9-tetraaza-fluorene 4-chloro-5H-pyrido[4',3':4,5]pyrrolo[3,2-d]pyrimidine 5H-Pyrido[4',3':4,5]pyrrolo[3,2-d]pyrimidine, 4-chloro- 6-chloro-3,5,8,11-tetraazatricyclo[7.4.0.02,]trideca-1(9),2(7),3,5,10,12-hexaene

1.3 CAS No.: 1263285-23-9

1.4 CID: 46942074

1.5 Molecular Formula: C9H5ClN4 (isomer)

1.6 Inchi: InChI=1S/C9H5ClN4/c10-9-8-7(12-4-13-9)5-1-2-11-3-6(5)14-8/h1-4,14H

1.7 InChIkey: UDEVACVSZKEPNC-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CN=CC2=C1C3=C(N2)C(=NC=N3)Cl

1.9 Isomers Smiles: C1=CN=CC2=C1C3=C(N2)C(=NC=N3)Cl

2. Properties

2.1 PSA: 54.46000

2.1 logP: 2.15950

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight: 204.617g/mol
Molecular Formula: C₉H₅ClN₄
Compound Is Canonicalized: True
XLogP3-AA: 1.6
Exact Mass: 204.0202739
Monoisotopic Mass: 204.0202739
Complexity: 225
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 54.5
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBzgAAEAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB/gAAHAIQAAAADArBHiQ90PbJkACgAzRnZACCgC0xFqAJ2SA4dpiIaOLB2tHUJAhokALIyCcQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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6-chloro-3,5,8,11-tetraazatricyclo[7.4.0.02,]trideca-1(9),2(7),3,5,10,12-hexaene

Purity:99%Packing: 200kg/bag FOB
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Time: 2019/02/24

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6. Realated Product Infomation

51-46-7 1,3,5,7-Tetraazatricyclo[3.3.2.23,7]dodecane

18304-79-5 1,3,6,8-tetraazatricyclo[6.2.1.13,6]dodecane, stereoisomer

75920-10-4 1,4,8,11-Tetraazatricyclo[9.3.1.1(4,8)]hexadecane

240814-54-4 N-(2-Chloro-6-methylphenyl)-12-[(3S)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

94313-53-8 metaboric acid, compound with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (3:1)

72952-09-1 thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1)

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