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538-09-0 molecular structure
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(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-ol

ChemBase ID: 289398
Molecular Formular: C7H13NO
Molecular Mass: 127.18422
Monoisotopic Mass: 127.09971404
SMILES and InChIs

SMILES:
O[C@H]1C[C@H]2N[C@H](CC2)C1
Canonical SMILES:
O[C@@H]1C[C@H]2CC[C@@H](C1)N2
InChI:
InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+
InChIKey:
YYMCYJLIYNNOMK-ZMONIFLSSA-N

Cite this record

CBID:289398 http://www.chembase.cn/molecule-289398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-ol
IUPAC Traditional name
(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-ol
Synonyms
Nortropine
CAS Number
538-09-0
MDL Number
MFCD00047140
PubChem SID
180674929
PubChem CID
73480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD220510 Please log in.
Data Source Data ID
PubChem 73480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.161619  H Acceptors
H Donor LogD (pH = 5.5) -3.5869532 
LogD (pH = 7.4) -3.3273478  Log P -0.34948727 
Molar Refractivity 35.2991 cm3 Polarizability 14.310322 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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