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7779-16-0 molecular structure
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cyclohexyl 2-aminobenzoate

ChemBase ID: 8543
Molecular Formular: C13H17NO2
Molecular Mass: 219.27958
Monoisotopic Mass: 219.12592879
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OC1CCCCC1)N
Canonical SMILES:
O=C(c1ccccc1N)OC1CCCCC1
InChI:
InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2
InChIKey:
KFEZETDKFSMLMG-UHFFFAOYSA-N

Cite this record

CBID:8543 http://www.chembase.cn/molecule-8543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexyl 2-aminobenzoate
IUPAC Traditional name
cyclohexyl 2-aminobenzoate
Synonyms
Cyclohexyl anthranilate
CAS Number
7779-16-0
MDL Number
MFCD00036492
PubChem SID
160971850
PubChem CID
24510

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
004255 external link Add to cart Please log in.
Data Source Data ID
PubChem 24510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.392141  H Acceptors
H Donor LogD (pH = 5.5) 3.5968456 
LogD (pH = 7.4) 3.5970645  Log P 3.5970674 
Molar Refractivity 63.7979 cm3 Polarizability 24.365961 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
134-137°C/2mm expand Show data source
Density
1.11 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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