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20320-35-8 molecular structure
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2-(tert-butylcarbamoyl)benzoic acid

ChemBase ID: 234673
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C(=O)(c1c(C(=O)O)cccc1)NC(C)(C)C
Canonical SMILES:
O=C(c1ccccc1C(=O)O)NC(C)(C)C
InChI:
InChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKey:
XCLHANSFIVZGFC-UHFFFAOYSA-N

Cite this record

CBID:234673 http://www.chembase.cn/molecule-234673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tert-butylcarbamoyl)benzoic acid
IUPAC Traditional name
2-(tert-butylcarbamoyl)benzoic acid
Synonyms
2-[(tert-butylamino)carbonyl]benzoic acid
CAS Number
20320-35-8
MDL Number
MFCD00029960
PubChem SID
164290583
PubChem CID
730584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09808 external link Add to cart Please log in.
Data Source Data ID
PubChem 730584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6626008  H Acceptors
H Donor LogD (pH = 5.5) -0.075869754 
LogD (pH = 7.4) -1.5610675  Log P 1.7591047 
Molar Refractivity 61.0949 cm3 Polarizability 22.872734 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
146 - 148°C expand Show data source
Hydrophobicity(logP)
1.063 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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