Home > Compound List > Compound details
2199-58-8 molecular structure
click picture or here to close

3,5-dimethyl-1H-pyrrole-2-carbaldehyde

ChemBase ID: 68671
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
[nH]1c(c(cc1C)C)C=O
Canonical SMILES:
O=Cc1[nH]c(cc1C)C
InChI:
InChI=1S/C7H9NO/c1-5-3-6(2)8-7(5)4-9/h3-4,8H,1-2H3
InChIKey:
RDFZYUOHJBXMJA-UHFFFAOYSA-N

Cite this record

CBID:68671 http://www.chembase.cn/molecule-68671.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
3,5-dimethyl-1H-pyrrole-2-carbaldehyde
Synonyms
3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde
3,5-dimethyl-1H-pyrrole-2-carbaldehyde
3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde
2,4-Dimethyl-5-formylpyrrole
2,4-Dimethylpyrrole-5-carboxaldehyde
2-Formyl-3,5-dimethylpyrrole
3,5-Dimethyl-2-formyl-1H-pyrrole
3,5-Dimethyl-1H-pyrrole-2-carboxaldehyde, tech
3,5-Dimethylpyrrole-2-carboxaldehyde
3,5-二甲基-1-吡咯2-甲醛
3,5-二甲基-2-吡咯甲醛
CAS Number
2199-58-8
MDL Number
MFCD00111522
PubChem SID
162034401
24883098
PubChem CID
270465

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4765005  H Acceptors
H Donor LogD (pH = 5.5) 1.3986161 
LogD (pH = 7.4) 1.3986161  Log P 1.3986161 
Molar Refractivity 37.4692 cm3 Polarizability 13.459438 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86 - 88°C expand Show data source
95-99 °C(lit.) expand Show data source
95-99°C expand Show data source
Hydrophobicity(logP)
1.563 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 640514 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - D446690 external link
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).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Okamoto, M., et al.: Bioorg. Med. Chem. Lett., 19, 3086 (2011)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle