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4242-18-6 molecular structure
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5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

ChemBase ID: 67731
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
c1(cccc2CCCCc12)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1CCCC2
InChI:
InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13)
InChIKey:
GCFQXKYHWFWGSB-UHFFFAOYSA-N

Cite this record

CBID:67731 http://www.chembase.cn/molecule-67731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
IUPAC Traditional name
5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Synonyms
5,6,7,8-Tetrahydronaphthalene-1-carboxylic acid
5,6,7,8-Tetrahydro-1-naphthalenecarboxylic Acid
5,6,7,8-Tetrahydro-1-naphthoic Acid
5,6,7,8-Tetrahydronaphthalen-1-carboxylic Acid
NSC 44874
5,6,7,8-Tetrahydro-naphthalene-1-carboxylic acid
CAS Number
4242-18-6
MDL Number
MFCD01464030
PubChem SID
162033466
PubChem CID
239604

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1111197  H Acceptors
H Donor LogD (pH = 5.5) 1.6799479 
LogD (pH = 7.4) -0.008833267  Log P 3.083083 
Molar Refractivity 50.7964 cm3 Polarizability 19.131971 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T294100 external link
An intermediate used for the preparation of the therapeutically useful antiemetic agent Palonosetron (P165805). hydrochloride.

REFERENCES

REFERENCES

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  • • Adams, J., et al.: Cancer Cell, 5, 417 (2004)
  • • Zhu, Y., et al.: J. Med. Chem., 52, 4192 (2004)
  • • Zhu, Y.-Q., et al.: J. Med. Chem., 53, 8619 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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