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

HCID 219752CAS 5334-48-5

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1ncnc2c1cnn2-c1ccccc1
InChIKey: DEUTZSDRCGEUBP-UHFFFAOYSA-N
Molecular formula: C11H7ClN4
Average molar mass: 230.65 g/mol
Monoisotopic mass: 230.0359239

Names & identifiers

Preferred name: 4-Chloro-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
IUPAC: 4-chloro-1-phenylpyrazolo[5,4-d]pyrimidine
English name: 4-CHLORO-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE
Molecular formula: C11H7ClN4
Molecular weight: 230.65

Names & synonyms

4-CHLORO-1-PHENYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE5334-48-5DTXSID002772754-CHLORO-1-PHENYL-1H-PYRAZOLO(3,4-D)PYRIMIDINERefChem:291328DTXCID90228433830-234-64-chloro-1-phenylpyrazolo[3,4-d]pyrimidineMFCD004492334-chloro-1-phenyl-pyrazolo[3,4-d]pyrimidine4-chloro-1-phenylpyrazolo[5,4-d]pyrimidineNSC1425

Show more names

1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-1-phenyl-

SCHEMBL2077026SCHEMBL30034914DEUTZSDRCGEUBP-UHFFFAOYSA-NALBB-030364NSC 1425NSC-1425SBB039487STL252684

Database identifiers

CAS: 5334-48-5
PubChem CID: 219752
DTXSID: DTXSID00277275
EC Number: 830-234-6
Nikkaji: J338.161G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 43.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 128 °C · 128 °C
Boiling point: 323.7 · 323.7±35.0 °C(Predicted)
Density: 1.45 · 1.45±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 1.54 · 1.54±0.30(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H335-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H335-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P