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828-51-3 molecular structure
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(3R,5S,7s)-adamantane-1-carboxylic acid

ChemBase ID: 148812
Molecular Formular: C11H16O2
Molecular Mass: 180.24354
Monoisotopic Mass: 180.11502975
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C(=O)O
Canonical SMILES:
OC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI:
InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/t7-,8+,9-,11-
InChIKey:
JIMXXGFJRDUSRO-KJZNFTALSA-N

Cite this record

CBID:148812 http://www.chembase.cn/molecule-148812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5S,7s)-adamantane-1-carboxylic acid
IUPAC Traditional name
(3R,5S,7s)-adamantane-1-carboxylic acid
Synonyms
1-Adamantanecarboxylic acid
1-金刚烷甲酸
CAS Number
828-51-3
EC Number
212-584-6
MDL Number
MFCD00074720
Beilstein Number
1910637
PubChem SID
24845204
24846732
162242986
PubChem CID
13235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6242127  H Acceptors
H Donor LogD (pH = 5.5) 1.4506795 
LogD (pH = 7.4) -0.3262101  Log P 2.3797762 
Molar Refractivity 48.3883 cm3 Polarizability 19.32288 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
172-174 °C expand Show data source
172-174 °C(lit.) expand Show data source
RTECS
AU4452200 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (T) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Ignition Residue
≤0.1% expand Show data source
Empirical Formula (Hill Notation)
C11H16O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 106399 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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