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300-54-9 molecular structure
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{[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium

ChemBase ID: 128474
Molecular Formular: C9H20NO2+
Molecular Mass: 174.2606
Monoisotopic Mass: 174.14940389
SMILES and InChIs

SMILES:
O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C
Canonical SMILES:
O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C
InChI:
InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1
InChIKey:
UQOFGTXDASPNLL-XHNCKOQMSA-N

Cite this record

CBID:128474 http://www.chembase.cn/molecule-128474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium
IUPAC Traditional name
(+)-muscarine
Synonyms
L-(+)-muscarine
muscarie
(2S,4R,5S)-(4-hydroxy-5-methyl-tetrahydrofuran-2-ylmethyl)-trimethyl-ammonium
Muscarine
CAS Number
300-54-9
PubChem SID
162222781
PubChem CID
9308
CHEMBL
12587
Chemspider ID
8949
Wikipedia Title
Muscarine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.111784  H Acceptors
H Donor LogD (pH = 5.5) -4.284701 
LogD (pH = 7.4) -4.284699  Log P -4.284701 
Molar Refractivity 59.8931 cm3 Polarizability 19.357342 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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