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2515-36-8 molecular structure
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8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate

ChemBase ID: 170770
Molecular Formular: C18H25NO4
Molecular Mass: 319.3954
Monoisotopic Mass: 319.17835829
SMILES and InChIs

SMILES:
C12CCC(N1C)CC(C2)OC(=O)C(c1ccccc1)(CO)CO
Canonical SMILES:
OCC(c1ccccc1)(C(=O)OC1CC2CCC(C1)N2C)CO
InChI:
InChI=1S/C18H25NO4/c1-19-14-7-8-15(19)10-16(9-14)23-17(22)18(11-20,12-21)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3
InChIKey:
ICTCLIOSQZBOFS-UHFFFAOYSA-N

Cite this record

CBID:170770 http://www.chembase.cn/molecule-170770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
IUPAC Traditional name
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
Synonyms
2-(Hydroxymethyl)-2-phenyl-hydracrylic Acid 3α-Tropanyl Ester
α-Hydroxymethyl Atropine
CAS Number
2515-36-8
PubChem SID
164226680
PubChem CID
53463878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946400 external link Add to cart
PubChem 53463878 external link
Data Source Data ID Price
TRC
H946400 external link Add to cart Please log in.
Data Source Data ID
PubChem 53463878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.413896  H Acceptors
H Donor LogD (pH = 5.5) -2.5048585 
LogD (pH = 7.4) -1.1305009  Log P 0.8464842 
Molar Refractivity 87.0921 cm3 Polarizability 34.502857 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946400 external link
Byproduct produced in the preparation of Atropine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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