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27462-57-3 molecular structure
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2-[3-(methylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-ol

ChemBase ID: 171236
Molecular Formular: C19H21NO
Molecular Mass: 279.37614
Monoisotopic Mass: 279.1623143
SMILES and InChIs

SMILES:
C1=C(c2c(C(c3c1cccc3)CCCNC)cccc2)O
Canonical SMILES:
CNCCCC1c2ccccc2C=C(c2c1cccc2)O
InChI:
InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-10,13,16,20-21H,6,11-12H2,1H3
InChIKey:
JJHKAPUZDMTRJA-UHFFFAOYSA-N

Cite this record

CBID:171236 http://www.chembase.cn/molecule-171236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(methylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-ol
IUPAC Traditional name
2-[3-(methylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-ol
Synonyms
5-[3-(Methylamino)propyl]-5H-dibenzo[a,d]cyclohepten-10-ol
10-Hydroxy-N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine
10-Hydroxy Protriptyline
CAS Number
27462-57-3
PubChem SID
164227146
PubChem CID
46781886

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H952650 external link Add to cart
PubChem 46781886 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46781886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.072686  H Acceptors
H Donor LogD (pH = 5.5) 0.50826526 
LogD (pH = 7.4) 0.8614753  Log P 2.9130077 
Molar Refractivity 89.1957 cm3 Polarizability 34.11476 Å3
Polar Surface Area 32.26 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 - H952650 external link
A metabolite of Protriptyline.

REFERENCES

REFERENCES

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  • • Sisenwine, S.F., et al.: J. Pharmacol. Exp. Ther., 175, 51 (1970)
  • • Rovei, V., et al.: J. Pharma. Sci., 65, 810 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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