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101937-67-1 molecular structure
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2-[(4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

ChemBase ID: 57309
Molecular Formular: C14H16ClNO3
Molecular Mass: 281.73474
Monoisotopic Mass: 281.08187106
SMILES and InChIs

SMILES:
C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(Cl)cc1
Canonical SMILES:
O=C(C1CCCCC1C(=O)O)Nc1ccc(cc1)Cl
InChI:
InChI=1S/C14H16ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)
InChIKey:
CANPECYEYBATAJ-UHFFFAOYSA-N

Cite this record

CBID:57309 http://www.chembase.cn/molecule-57309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
IUPAC Traditional name
2-[(4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
Synonyms
2-[N-(4-Chlorophenyl)carbamoyl]cyclohexanecarboxylic acid
2-{[(4-Chlorophenyl)amino]-carbonyl}cyclohexanecarboxylic acid
2-{[(4-chlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CAS Number
101937-67-1
MDL Number
MFCD00590283
PubChem SID
162062072
PubChem CID
294983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 294983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1220946  H Acceptors
H Donor LogD (pH = 5.5) 1.758574 
LogD (pH = 7.4) 0.06632756  Log P 3.1512475 
Molar Refractivity 73.1679 cm3 Polarizability 27.955122 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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