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113835-92-0 molecular structure
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2-[(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid

ChemBase ID: 166544
Molecular Formular: C20H21NO3
Molecular Mass: 323.38564
Monoisotopic Mass: 323.15214354
SMILES and InChIs

SMILES:
C1Oc2c(/C(=C\CCNC)/c3c1cccc3)cc(cc2)CC(=O)O
Canonical SMILES:
CNCC/C=C/1\c2cc(ccc2OCc2c1cccc2)CC(=O)O
InChI:
InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-
InChIKey:
VQMJUHOJPCPUAM-IDUWFGFVSA-N

Cite this record

CBID:166544 http://www.chembase.cn/molecule-166544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid
IUPAC Traditional name
[(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid
Synonyms
(11Z)-6,11-Dihydro-11-[3-(methylamino)propylidene]dibenz[b,e]oxepin-2-acetic Acid
N-Mono-demethyl-KW-4679 (M1)
N-Desmethyl Olopatadine
CAS Number
113835-92-0
PubChem SID
162260677
PubChem CID
14127209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292190 external link Add to cart
PubChem 14127209 external link
Data Source Data ID Price
TRC
D292190 external link Add to cart Please log in.
Data Source Data ID
PubChem 14127209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.784032  H Acceptors
H Donor LogD (pH = 5.5) 0.6163486 
LogD (pH = 7.4) 0.6227885  Log P 0.6228587 
Molar Refractivity 104.2577 cm3 Polarizability 36.457016 Å3
Polar Surface Area 58.56 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 - D292190 external link
Olopatadine (O575000) metabolite.

REFERENCES

REFERENCES

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  • • Kajita, J., et al.: Drug Metab. Disposition, 30, 1504 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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