CAS 2199-58-8 3,5-Dimethyl-1H-pyrrole-2-carbaldehyde (HCID 270465)

Names & identifiers

Preferred name: 3,5-Dimethyl-1H-pyrrole-2-carbaldehyde
IUPAC: 3,5-dimethyl-1H-pyrrole-2-carbaldehyde
English name: 3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde
Molecular formula: C7H9NO
Molecular weight: 123.15

Names & synonyms

3,5-Dimethyl-1H-pyrrole-2-carbaldehydeDTXSID40296965RefChem:486958DTXCID00248102626-304-92199-58-83,5-Dimethylpyrrole-2-carboxaldehyde3,5-Dimethyl-1H-pyrrole-2-carboxaldehydePYR-9588MFCD001115223,5-Dimethyl-2-pyrrolecarboxaldehyde735209-98-0

Show more names

1H-PyrSunitinib Impurity 513, 5-dimethyl-2-pyrrolidene2-ForMyl-3,5-diMethylpyrrole3,5-Dimethyl-2-formyl-1H-pyrrole2,4-DiMethylpyrrole-5-carboxaldehyde

Sunitinib Impurity 253,5-Dimethylpyrrole-2-carbaldehydeMethanol, (3,5-dimethyl-2H-pyrrol-2-ylidene)- (9CI)1H-Pyrrole-2-carboxaldehyde, 3,5-dimethyl-2,4-Dimethyl-5-formylpyrrole; 2,4-Dimethylpyrrole-5-carboxaldehyde; 2-Formyl-3,5-dimethylpyrrole;NSC112886(3,5-dimethyl-2h-pyrrol-2-ylidene)methanolSCHEMBL21746

Database identifiers

CAS: 2199-58-8
PubChem CID: 270465
DTXSID: DTXSID40296965
EC Number: 626-304-9
Nikkaji: J1.959.173E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 113

Physicochemical properties

Melting point: 95 · 95-99 °C (lit.)
Boiling point: 237.3 · 237.3±35.0 °C(Predicted)
Density: 1.099 · 1.099±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO, Methanol
form: Solid
pka: 16.23 · 16.23±0.50(Predicted)
color: Light Brown
Sensitive: Air Sensitive
InChI: InChI=1S/C7H9NO/c1-5-3-6(2)8-7(5)4-9/h3-4,8H,1-2H3
InChIKey: RDFZYUOHJBXMJA-UHFFFAOYSA-N
SMILES: N1C(C)=CC(C)=C1C=O
CAS DataBase Reference: 2199 · 2199-58-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde is an intermediate used in the synthesis of a series of anaplastic lymphoma kinase (ALK) inhibitors, a new target for therapy of non-small-cell lung cancer (NSCLC).