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250682-79-2 molecular structure
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[(1r,4r)-4-(prop-2-yn-1-yl)cyclohexyl]methanol

ChemBase ID: 177069
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
C1[C@@H](CC[C@H](C1)CC#C)CO
Canonical SMILES:
OC[C@@H]1CC[C@H](CC1)CC#C
InChI:
InChI=1S/C10H16O/c1-2-3-9-4-6-10(8-11)7-5-9/h1,9-11H,3-8H2/t9-,10-
InChIKey:
AUOSNWRMEZTDNZ-MGCOHNPYSA-N

Cite this record

CBID:177069 http://www.chembase.cn/molecule-177069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1r,4r)-4-(prop-2-yn-1-yl)cyclohexyl]methanol
IUPAC Traditional name
[(1r,4r)-4-(prop-2-yn-1-yl)cyclohexyl]methanol
Synonyms
trans-4-(2-Propyn-1-yl)-cyclohexanemethanol
trans-4-(2-Propynyl)-cyclohexanemethanol
CAS Number
250682-79-2
PubChem SID
164232979
PubChem CID
10796940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P838365 external link Add to cart
PubChem 10796940 external link
Data Source Data ID Price
TRC
P838365 external link Add to cart Please log in.
Data Source Data ID
PubChem 10796940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 1.9647079  Log P 1.9647079 
Molar Refractivity 46.2185 cm3 Polarizability 17.944082 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 17.643053 
H Acceptors H Donor
LogD (pH = 5.5) 1.9647079 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Dimethylformamide expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Brown Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P838365 external link
Intermediate in the preparation of Apadenoson.

REFERENCES

REFERENCES

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  • • Rieger, J., et al.: J. Med. Chem., 44, 531 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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