4-Chloro-5-methyl-7H-pyrrolo(2,3-d)pyrimidine

HCID 14809282CAS 1618-36-6

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Basic information

Standard SMILES: Cc1c[nH]c2ncnc(Cl)c12
InChIKey: NISJMYPRXDUYTF-UHFFFAOYSA-N
Molecular formula: C7H6ClN3
Average molar mass: 167.59 g/mol
Monoisotopic mass: 167.02502487

Names & identifiers

Preferred name: 4-Chloro-5-methyl-7H-pyrrolo(2,3-d)pyrimidine
IUPAC: 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine
English name: 4-Chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine
Molecular formula: C7H6ClN3
Molecular weight: 167.6

Names & synonyms

4-CHLORO-5-METHYL-7H-PYRROLO[2,3-D]PYRIMIDINE1618-36-6DTXSID605642594-Chloro-5-methyl-7H-pyrrolo(2,3-d)pyrimidineRefChem:291774DTXCID70515035812-090-67H-PYRROLO[2,3-D]PYRIMIDINE, 4-CHLORO-5-METHYL-MFCD092645864-chloro-5-methyl-1H-pyrrolo[2,3-d]pyrimidineSCHEMBL357993SCHEMBL1737055

Show more names

1002174-Chloro-5-Methyl-7H-pyrr...

NISJMYPRXDUYTF-UHFFFAOYSA-NAKOS006330511CS-W008619PB25138DS-10946SY011873EN300-367300F076825

Database identifiers

CAS: 1618-36-6
PubChem CID: 14809282
DTXSID: DTXSID60564259
EC Number: 812-090-6

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 227 · 227-228 °C (decomp)
Boiling point: 280 °C · 280 °C
Density: 1.51 · 1.51
Flash point: 123 °C · 123 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 11.75 · 11.75±0.20(Predicted)
color: Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933599590 · 2933599590

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.