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16200-53-6 molecular structure
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(1R,5S,7r)-tricyclo[3.3.1.0^{3,7}]nonane-3-carboxylic acid

ChemBase ID: 77221
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
[C@H]12C[C@H]3CC1(C[C@@H](C2)C3)C(=O)O
Canonical SMILES:
OC(=O)C12C[C@H]3C[C@H]2C[C@@H](C1)C3
InChI:
InChI=1S/C10H14O2/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2,(H,11,12)
InChIKey:
RXUUYFUQAGICCD-UHFFFAOYSA-N

Cite this record

CBID:77221 http://www.chembase.cn/molecule-77221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S,7r)-tricyclo[3.3.1.0^{3,7}]nonane-3-carboxylic acid
IUPAC Traditional name
(1R,5S,7r)-tricyclo[3.3.1.0^{3,7}]nonane-3-carboxylic acid
Synonyms
3-Noradamantanecarboxylic acid
CAS Number
16200-53-6
MDL Number
MFCD00213463
PubChem SID
162042094
PubChem CID
11887834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14339 external link Add to cart Please log in.
Data Source Data ID
PubChem 11887834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5454574  H Acceptors
H Donor LogD (pH = 5.5) 0.93609154 
LogD (pH = 7.4) -0.8366595  Log P 1.9352076 
Molar Refractivity 43.7873 cm3 Polarizability 17.487417 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
105-107°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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