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1189647-53-7 molecular structure
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2-{2-methyl-3-[(2H3)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

ChemBase ID: 171414
Molecular Formular: C20H26N2O
Molecular Mass: 310.43324
Monoisotopic Mass: 310.20451346
SMILES and InChIs

SMILES:
N1(c2c(CCc3c1cccc3)cc(cc2)O)CC(CN(C)C)C
Canonical SMILES:
CN(CC(CN1c2ccccc2CCc2c1ccc(c2)O)C)C
InChI:
InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3
InChIKey:
FQJSSUOYVSEYPF-UHFFFAOYSA-N

Cite this record

CBID:171414 http://www.chembase.cn/molecule-171414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-methyl-3-[(2H3)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
IUPAC Traditional name
2-{2-methyl-3-[(2H3)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
Synonyms
5-[3-(Dimethyl-d3-amino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepin-2-ol
2-Hydroxytrimipramine-d3
2-Hydroxy Trimipramine-d3
CAS Number
1189647-53-7
PubChem SID
164227324
PubChem CID
45039536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H973502 external link Add to cart
PubChem 45039536 external link
Data Source Data ID Price
TRC
H973502 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.541635  H Acceptors
H Donor LogD (pH = 5.5) 1.0930521 
LogD (pH = 7.4) 2.4437218  Log P 4.23682 
Molar Refractivity 97.0029 cm3 Polarizability 37.073303 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White to Pale Gray Solid expand Show data source
Melting Point
50-61°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H973502 external link
A labelled metabolite of Trimipramine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • De Jongh, G.D., et al.: Drug Metab. Dispos., 2, 48 (1981)
  • • Suckow, R.F., et al.: J. Pharm. Sci., 73, 1745 (1981)
  • • Fraser, A.D., et al.: J. Anal. Toxicol., 11, 168 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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