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

HCID 221095

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5399-92-8
Standard SMILES: Clc1ncnc2[nH]ncc12
InChIKey: YMXQUFUYCADCFL-UHFFFAOYSA-N
Molecular formula: C5H3ClN4
Average molar mass: 154.56 g/mol
Monoisotopic mass: 154.00462378

Names & identifiers

Preferred name: 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
IUPAC: 4-chloro-1H-pyrazolo[5,4-d]pyrimidine
English name: 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
Molecular formula: C5H3ClN4
Molecular weight: 154.56

Names & synonyms

4-Chloro-1H-pyrazolo[3,4-d]pyrimidine4-Chloro-1H-pyrazolo(3,4-d)pyrimidineDTXSID20277919RefChem:520810DTXCID002290775399-92-84-Chloropyrazolo[3,4-d]pyrimidine1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-4-chloro-2H-pyrazolo[3,4-d]pyrimidineMFCD030304044-chloro-5H-pyrazolo[3,4-d]pyrimidine1821249-93-7

Show more names

NSC 4937oro-1H-pyrazoLAKOS BBS-00002106o[3,4-d]pyrimidineIFLAB-BB F0909-00604-chloro-1H-pyrazolo[3Ibrutinib Impurity 1154-CHLORO-1H-PYRAZOLO3,4-DPYRIMIDINE-chloro-1H-pyrazolo[3,4-d]pyrimidine

SDCCGMLS-0065537.P0014-Chloro-1H- pyrazolo[3,4-d]pyrimidineEN300-27216F0909-00604-chloropyrazolo[5,4-d]pyrimidine4-chloro-1H-pyrazolo [3,4-d] pyrimidineNSC4937BCP26825

Database identifiers

CAS: 5399-92-8
PubChem CID: 221095
DTXSID: DTXSID20277919
EC Number: 640-617-8
Nikkaji: J2.444.875D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: 350 C · >350C
Boiling point: 224.6 · 224.6±50.0 °C(Predicted)
Density: 1.84 · 1.84±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: DMSO (Slightly), Methanol (Slightly, Sonicated)
form: Solid
pka: 10.16 · 10.16±0.20(Predicted)
color: Yellow to Orange
CAS DataBase Reference: 5399 · 5399-92-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Hazard Note: Harmful
HazardClass: IRRITANT
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 23 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

Safety data

hs_code: 29335990
Signal word: Warning
Symbol(GHS): GHS07
hazard_note: Harmful
hazard_class: IRRITANT
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P