4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

HCID 4737109CAS 99971-84-3

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Basic information

Standard SMILES: Clc1nc(Cl)c2cnn(-c3ccccc3)c2n1
InChIKey: TVNFAHSWOCLZGO-UHFFFAOYSA-N
Molecular formula: C11H6Cl2N4
Average molar mass: 265.09 g/mol
Monoisotopic mass: 263.99695155

Names & identifiers

Preferred name: 4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
IUPAC: 4,6-dichloro-1-phenylpyrazolo[5,4-d]pyrimidine
English name: 4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
Molecular formula: C11H6Cl2N4
Molecular weight: 265.1

Names & synonyms

4,6-dichloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidineDTXSID404061234,6-dichloro-1-phenyl-1H-pyrazolo(3,4-d)pyrimidineRefChem:507947DTXCID20356975982-637-299971-84-34,6-dichloro-1-phenylpyrazolo[3,4-d]pyrimidineMFCD067407721H-Pyrazolo[3,4-d]pyrimidine, 4,6-dichloro-1-phenyl-SCHEMBL175236TVNFAHSWOCLZGO-UHFFFAOYSA-N

Show more names

AKOS002277083CS-0137588ST501604461-phenyl-4,6-dichloropyrazolo[3,4-d]pyrimidine4,6-dichloro-1-phenylpyrazolo[5,4-d]pyrimidine4,6-dichloro-1-phenyl-pyrazolo[3,4-d]pyrimidineF0532-1554

Database identifiers

CAS: 99971-84-3
PubChem CID: 4737109
DTXSID: DTXSID40406123
EC Number: 982-637-2
Nikkaji: J341.003J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 43.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 272

Physicochemical properties

Boiling point: 341.4 · 341.4±42.0 °C(Predicted)
Density: 1.58 · 1.58±0.1 g/cm3(Predicted)
pka: -0.13 · -0.13±0.30(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.