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42711-75-1 molecular structure
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(1r,3s,5R,7S)-3-hydroxyadamantane-1-carboxylic acid

ChemBase ID: 140667
Molecular Formular: C11H16O3
Molecular Mass: 196.24294
Monoisotopic Mass: 196.10994437
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@@]3(C[C@H]1C[C@](C2)(C3)O)C(=O)O
Canonical SMILES:
OC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O
InChI:
InChI=1S/C11H16O3/c12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10/h7-8,14H,1-6H2,(H,12,13)/t7-,8+,10+,11-
InChIKey:
CJJMAWPEZKYJAP-YDRMRZIKSA-N

Cite this record

CBID:140667 http://www.chembase.cn/molecule-140667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,3s,5R,7S)-3-hydroxyadamantane-1-carboxylic acid
IUPAC Traditional name
(1r,3s,5R,7S)-3-hydroxyadamantane-1-carboxylic acid
Synonyms
1-Carboxy-3-adamantanol
3-Carboxy-1-hydroxyadamantane
3-Hydroxytricyclo[3.3.1.13,7]decane-1-carboxylic acid
3-Hydroxyadamantane-1-carboxylic acid
1-羧基-3-金刚烷醇
3-羟基三环[3.3.1.13,7]癸烷-1-羧酸
3-羟基-1-金刚烷甲酸
3-羟基金刚烷-1-羧酸
CAS Number
42711-75-1
MDL Number
MFCD00193929
PubChem SID
162234908
24885447
PubChem CID
677006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
678708 external link Add to cart Please log in.
Data Source Data ID
PubChem 677006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4167852  H Acceptors
H Donor LogD (pH = 5.5) -0.051547166 
LogD (pH = 7.4) -1.8104368  Log P 1.0645691 
Molar Refractivity 50.0704 cm3 Polarizability 19.976152 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
203-207 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H16O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678708 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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