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120-29-6 molecular structure
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(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

ChemBase ID: 80396
Molecular Formular: C8H15NO
Molecular Mass: 141.2108
Monoisotopic Mass: 141.11536411
SMILES and InChIs

SMILES:
OC1C[C@@H]2N([C@@H](C1)CC2)C
Canonical SMILES:
OC1C[C@H]2CC[C@H](C1)N2C
InChI:
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3
InChIKey:
CYHOMWAPJJPNMW-UHFFFAOYSA-N

Cite this record

CBID:80396 http://www.chembase.cn/molecule-80396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
IUPAC Traditional name
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
Synonyms
endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol
Tropine
CAS Number
120-29-6
MDL Number
MFCD00005551
PubChem SID
162067516
PubChem CID
6101956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6101956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.160811  H Acceptors
H Donor LogD (pH = 5.5) -3.3879304 
LogD (pH = 7.4) -2.2382734  Log P 0.033560663 
Molar Refractivity 40.5938 cm3 Polarizability 16.15159 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-65°C expand Show data source
Boiling Point
232-234°C expand Show data source
Density
1.04 expand Show data source
Storage Warning
Harmful/Hygroscopic/Store under Argon/Keep Cold expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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