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1,4,6-Triazaindene

1,4,6-Triazaindene structure

CAS No:
272-50-4
Formula:
C6H5N3
Chemical Name:
1,4,6-Triazaindene
Synonyms:
pyrrolopyrimidine;5H-pyrrolo[3,2-d]pyrimidine;1,4,6-Triazaindene;1H-Pyrrolo[3,2-d]pyrimidine;452-20-0;5H-Pyrrolo(3,2-d)pyrimidine;SCHEMBL7854;SCHEMBL63453;N1C=NC=C2N=CC=C21
Categories:
Specialty Chemicals

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1,4,6-Triazaindene Basic Attributes

Molecular Weight：

119.12

Exact Mass：

119.048347

HScode：

2933990090

Characteristics

PSA：

41.6

XLogP3：

0.4

Density：

1.3±0.1 g/cm3

Melting Point：

175 °C (decomp)

Boiling Point：

288.3°C at 760 mmHg

Flash Point：

141.8±12.8 °C

Refractive Index：

1.715

Drug Information

MeSH Entry Terms：

pyrrolopyrimidine

1,4,6-Triazaindene Use and Manufacturing

To a solution of 2, 4-dichloro-5H-pyrrolo[3, 2-d]pyrimidine (6.6 g, 35.3 mmol) in ethanol (200 mL) was added sodium hydrogen carbonate (2.96 g) and Palladium on carbon (10percent, 0.66 g). The mixture was stirred under an atmosphere of hydrogen at room temperature for 3 h. The mixture was filtered then filtrate absorbed onto silica gel. Flash chromatography, eluting with chloroform/methanol 4/1, afforded 2-chloro-5H- pyrrolo[3, 2-d]pyrimidine (3.3 g, 61percent). Also recovered from the column was 5H- pyrrolo[3, 2-d]pyrimidine (1.5 g)To solution of

Computed Properties

Molecular Weight:119.12
XLogP3:0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:119.048347172
Monoisotopic Mass:119.048347172
Topological Polar Surface Area:41.6
Heavy Atom Count:9
Complexity:105
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes