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1346604-04-3 molecular structure
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tert-butyl N-methyl-N-{3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}carbamate

ChemBase ID: 166419
Molecular Formular: C24H27NO2
Molecular Mass: 361.47668
Monoisotopic Mass: 361.20417911
SMILES and InChIs

SMILES:
C\1(=C/CCN(C)C(=O)OC(C)(C)C)/c2c(C=Cc3c1cccc3)cccc2
Canonical SMILES:
O=C(N(CC/C=C/1\c2ccccc2C=Cc2c1cccc2)C)OC(C)(C)C
InChI:
InChI=1S/C24H27NO2/c1-24(2,3)27-23(26)25(4)17-9-14-22-20-12-7-5-10-18(20)15-16-19-11-6-8-13-21(19)22/h5-8,10-16H,9,17H2,1-4H3
InChIKey:
FRZTVRMGHLWCSK-UHFFFAOYSA-N

Cite this record

CBID:166419 http://www.chembase.cn/molecule-166419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-methyl-N-{3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}carbamate
IUPAC Traditional name
tert-butyl N-methyl-N-{3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}carbamate
Synonyms
Desmethyl Boc-Cyclobenzaprine
CAS Number
1346604-04-3
PubChem SID
162260552
PubChem CID
71315728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D291555 external link Add to cart
PubChem 71315728 external link
Data Source Data ID Price
TRC
D291555 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5131583  LogD (pH = 7.4) 5.5131583 
Log P 5.5131583  Molar Refractivity 122.3242 cm3
Polarizability 42.96709 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichlormethane expand Show data source
Apperance
Brown Oil 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 - D291555 external link
Protected metabolite of Cyclobenzaprine (C987750).

REFERENCES

REFERENCES

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  • • Wang, R.W., et al.: Drug Metab. Dispos., 24, 786 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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