CAS 15898-26-7|4-(2,5-dimethylpyrrol-1-yl)benzoic acid|4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid|4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzene-carboxylic acid|4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid|...

General Information

Structure

Molecular Formula

C₁₃H₁₃NO₂

Molecular Mass

215.24782

Exact Mass

215.09462866

Charge

InChI

InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)

InChIKey

WNZAIUIEXCYTCY-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(cc1)n1c(C)ccc1C

Isomeric Smiles

n1(c(ccc1C)C)c1ccc(C(=O)O)cc1

Calculated Properties

JChem

Acid pKa

4.6985064

H Acceptors

H Donor

LogD (pH = 5.5)

2.1271002

LogD (pH = 7.4)

0.3492835

Log P

2.99147

Molar Refractivity

73.366

Polarizability

24.160711

Polar Surface Area

42.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-(2,5-dimethylpyrrol-1-yl)benzoic acid

IUPAC name

4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

Synonyms

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzene-carboxylic acid4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid4-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Physical Property

Melting Point

181-184°C

181 - 184 °C

213 - 215°C

Hydrophobicity(logP)

4.007

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

Harmful

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Product Information

>95%

95%

97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

4-(2,5-dimethylpyrrol-1-yl)benzoic acid

IUPAC name

4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

Synonyms

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzene-carboxylic acid4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid4-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylic acid

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Physical Property

Melting Point

181-184°C

181 - 184 °C

213 - 215°C

Hydrophobicity(logP)

4.007

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

Harmful

Download link

Product Information

>95%

95%

97%

Molecule

ID:42186