CAS 98141-42-5 4,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine (HCID 222247)

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Basic information

CAS: 98141-42-5
Standard SMILES: Cn1ncc2c(Cl)nc(Cl)nc21
InChIKey: TYMWHTJGWKSXRY-UHFFFAOYSA-N
Molecular formula: C6H4Cl2N4
Average molar mass: 203.03 g/mol
Monoisotopic mass: 201.9813015

Names & identifiers

Preferred name: 4,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
IUPAC: 4,6-dichloro-1-methylpyrazolo[5,4-d]pyrimidine
English name: 4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
Molecular formula: C6H4Cl2N4
Molecular weight: 203.03

Names & synonyms

4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine98141-42-5DTXSID702785174,6-dichloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidineRefChem:285765DTXCID20229675689-847-04,6-dichloro-1-methylpyrazolo[3,4-d]pyrimidineMFCD097502131H-PYRAZOLO[3,4-D]PYRIMIDINE, 4,6-DICHLORO-1-METHYL-NSC7866SCHEMBL55774

Show more names

4,6-Dichloro-1-Methyl-1H-...4,6-Dichloro-1-methyl-pyrazolo3,4-dpyrimidine4,6-Dichloro-1-methyl-pyrazolo[3,4-d]pyrimidine 95%

4,6-dichloro-1-methyl-pyrazolo[3,4-d]pyrimidineTYMWHTJGWKSXRY-UHFFFAOYSA-NNSC-7866AKOS015830629PB23666PS-4744BL001027BP-11258

Database identifiers

CAS: 98141-42-5
PubChem CID: 222247
DTXSID: DTXSID70278517
EC Number: 689-847-0
Nikkaji: J341.002A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 43.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Physicochemical properties

Boiling point: 284 ℃ · 284℃
Density: 1.76 · 1.76
Flash point: 125 ℃ · 125℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.19 · -0.19±0.10(Predicted)
Appearance: Light yellow to light brown Solid
InChI: InChI=1S/C6H4Cl2N4/c1-12-5-3(2-9-12)4(7)10-6(8)11-5/h2H,1H3
InChIKey: TYMWHTJGWKSXRY-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2C=NN(C)C2=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)；Acute Tox. 4 (25%)；Acute Tox. 3 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 3 (25%)；STOT SE 3 (75%)