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313343-38-3 molecular structure
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bicyclo[4.1.0]heptane-7-carboxylic acid

ChemBase ID: 17580
Molecular Formular: C8H12O2
Molecular Mass: 140.17968
Monoisotopic Mass: 140.08372962
SMILES and InChIs

SMILES:
C12C(C1C(=O)O)CCCC2
Canonical SMILES:
OC(=O)C1C2C1CCCC2
InChI:
InChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6(5)7/h5-7H,1-4H2,(H,9,10)
InChIKey:
PNTAWGJKWLLAAW-UHFFFAOYSA-N

Cite this record

CBID:17580 http://www.chembase.cn/molecule-17580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[4.1.0]heptane-7-carboxylic acid
IUPAC Traditional name
bicyclo[4.1.0]heptane-7-carboxylic acid
Synonyms
Bicyclo[4.1.0]heptane-7-carboxylic acid
CAS Number
313343-38-3
MDL Number
MFCD00095180
PubChem SID
160980887
PubChem CID
291120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 291120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.638452  H Acceptors
H Donor LogD (pH = 5.5) 0.6393149 
LogD (pH = 7.4) -1.1379757  Log P 1.5559001 
Molar Refractivity 36.5399 cm3 Polarizability 14.538126 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86 - 88°C expand Show data source
Hydrophobicity(logP)
1.592 expand Show data source
Storage Warning
IRRITANT expand Show data source
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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