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1189880-70-3 molecular structure
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2-{3-[bis(2H3)methylamino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

ChemBase ID: 170665
Molecular Formular: C19H24N2O
Molecular Mass: 296.40666
Monoisotopic Mass: 296.1888634
SMILES and InChIs

SMILES:
c12N(c3c(CCc1cccc2)cc(cc3)O)CCCN(C)C
Canonical SMILES:
CN(CCCN1c2ccccc2CCc2c1ccc(c2)O)C
InChI:
InChI=1S/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3
InChIKey:
ROTCPJFWLNDKHU-UHFFFAOYSA-N

Cite this record

CBID:170665 http://www.chembase.cn/molecule-170665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-[bis(2H3)methylamino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
IUPAC Traditional name
2-{3-[bis(2H3)methylamino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
Synonyms
5-[3-(Dimethylamino-d6)propyl]-10,11-dihydro-5H-dibenz[b,f]azepin-2-ol
2-Hydroxyimipramine-d6
G 33679-d6
2-Hydroxy Imipramine-d6
CAS Number
1189880-70-3
PubChem SID
164226575
PubChem CID
46781814

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H943402 external link Add to cart
PubChem 46781814 external link
Data Source Data ID Price
TRC
H943402 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.528928  H Acceptors
H Donor LogD (pH = 5.5) 0.68789023 
LogD (pH = 7.4) 2.1799517  Log P 3.7954657 
Molar Refractivity 92.5865 cm3 Polarizability 35.22725 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H943402 external link
A labelled metabolite of Imipramine.

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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