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702-82-9 molecular structure
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(1s,3r,5R,7S)-3-aminoadamantan-1-ol

ChemBase ID: 150075
Molecular Formular: C10H17NO
Molecular Mass: 167.24808
Monoisotopic Mass: 167.13101417
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@@]3(C[C@H]1C[C@](C2)(C3)O)N
Canonical SMILES:
N[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O
InChI:
InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2/t7-,8+,9+,10-
InChIKey:
DWPIPTNBOVJYAD-FIRGSJFUSA-N

Cite this record

CBID:150075 http://www.chembase.cn/molecule-150075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,3r,5R,7S)-3-aminoadamantan-1-ol
IUPAC Traditional name
(1s,3r,5R,7S)-3-aminoadamantan-1-ol
Synonyms
3-Amino-1-adamantanol
3-氨基-1-金刚烷醇
CAS Number
702-82-9
MDL Number
MFCD01821204
PubChem SID
162244237
24874361
PubChem CID
796820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
523690 external link Add to cart Please log in.
Data Source Data ID
PubChem 796820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 14.705673 
H Acceptors H Donor
LogD (pH = 5.5) -2.9483817  LogD (pH = 7.4) -2.6029768 
Log P 0.07794632  Molar Refractivity 47.1741 cm3
Polarizability 19.106407 Å3 Polar Surface Area 46.25 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
265 °C (dec.)(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C10H17NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523690 external link
Application
Employed in the synthesis of inhibitors with antihyperglycemic properties.1
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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