Home > Compound List > Compound details
847744-27-8 molecular structure
click picture or here to close

2,5-dimethyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylic acid

ChemBase ID: 30765
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
c1(c(n(c(c1)C)C(C)C)C)C(=O)O
Canonical SMILES:
OC(=O)c1cc(n(c1C)C(C)C)C
InChI:
InChI=1S/C10H15NO2/c1-6(2)11-7(3)5-9(8(11)4)10(12)13/h5-6H,1-4H3,(H,12,13)
InChIKey:
UUWRKNQFRGKDGI-UHFFFAOYSA-N

Cite this record

CBID:30765 http://www.chembase.cn/molecule-30765.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
1-isopropyl-2,5-dimethylpyrrole-3-carboxylic acid
Synonyms
1-Isopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CAS Number
847744-27-8
MDL Number
MFCD07323328
PubChem SID
160994072
PubChem CID
4962523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3908603  H Acceptors
H Donor LogD (pH = 5.5) 0.010583241 
LogD (pH = 7.4) -1.2983131  Log P 2.1068945 
Molar Refractivity 52.4365 cm3 Polarizability 19.344568 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166 - 168°C expand Show data source
Hydrophobicity(logP)
2.662 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle