7H-Pyrrolo(2,3-d)pyrimidine

HCID 261591CAS 271-70-5

Substructure search Find similar structures

Basic information

Standard SMILES: c1ncc2cc[nH]c2n1
InChIKey: JJTNLWSCFYERCK-UHFFFAOYSA-N
Molecular formula: C6H5N3
Average molar mass: 119.12 g/mol
Monoisotopic mass: 119.04834716

Overview

structure in first source

Names & identifiers

Preferred name: 7H-Pyrrolo(2,3-d)pyrimidine
IUPAC: 7H-pyrrolo[2,3-d]pyrimidine
English name: 7H-Pyrrolo[2,3-d]pyrimidine
Molecular formula: C6H5N3
Molecular weight: 119.12

Names & synonyms

7H-Pyrrolo[2,3-d]pyrimidine271-70-57-Deazapurine3h-pyrrolo[2,3-d]pyrimidineNSC-942105HGL742SPHDTXSID602940897h-pyrrolo(2,3-d)pyrimidine3H-pyrrolo(2,3-d)pyrimidineRefChem:505816DTXCID10245228811-065-7

Show more names

DEAZAPURINENSC 942107-Deazapurine>1H-Pyrrolo[2,3-d]pyrimidi...1H-Pyrrolo[2,3-d]pyrimidine (8CI,9CI)

1H-Pyrrolo[2,3-d]pyrimidineMFCD08234403Pyrrolo[2,3-d]pyrimidinea 7-deazapurineTofacitinib Impurity 80SCHEMBL649251h-pyrrolo(2,3-d)pyrimidineAKOS006374352

Database identifiers

CAS: 271-70-5
PubChem CID: 261591
DTXSID: DTXSID60294089
ChEMBL: CHEMBL186749
UNII: 5HGL742SPH
EC Number: 811-065-7
Nikkaji: J524.001H

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 104

Physicochemical properties

Melting point: 133 ℃ · 133℃
Boiling point: 297.9 · 297.9±23.0 °C(Predicted)
Density: 1.38 · 1.38
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform, Dichloromethane, DMSO, Methanol
form: Powder
pka: 12.79 · 12.79±0.20(Predicted)
color: Orange
λmax: 270 nm · 270nm(MeOH)(lit.)
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: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Safety data

wgk: 3
hs_code: 2933599590
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses7H-Pyrrolo[2,3-d]pyrimidine is used as an organic synthesis or pharmaceutical intermediate. Its pyrrolo[2,3-d]pyrimidines are important parent heterocyclic compounds and are synthetic raw materials for the preparation of anti-rheumatoid arthritis and anti-tumour drugs.