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104746-04-5 molecular structure
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(9S)-9-hydroxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

ChemBase ID: 174741
Molecular Formular: C15H14N2O2
Molecular Mass: 254.28386
Monoisotopic Mass: 254.1055277
SMILES and InChIs

SMILES:
C1[C@@H](c2c(N(c3c1cccc3)C(=O)N)cccc2)O
Canonical SMILES:
O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N
InChI:
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1
InChIKey:
BMPDWHIDQYTSHX-AWEZNQCLSA-N

Cite this record

CBID:174741 http://www.chembase.cn/molecule-174741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9S)-9-hydroxy-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
IUPAC Traditional name
eslicarbazepine
Synonyms
(10S)-10,11-Dihydro-10-hydroxy-5H-Dibenz[b,f]azepine-5-carboxamide
S-(+)-10,11-Dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide
(S)-Licarbazepine
BIA 2-194
CGP 13751
Erelib
Eslicarbazepine
Pazzul
Stedesa
(S)-10-Monohydroxy-10,11-dihydro Carbamazepine(Eslicarbazepine)
CAS Number
104746-04-5
PubChem SID
164230651
PubChem CID
9881504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M546510 external link Add to cart
PubChem 9881504 external link
Data Source Data ID Price
TRC
M546510 external link Add to cart Please log in.
Data Source Data ID
PubChem 9881504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.100105  H Acceptors
H Donor LogD (pH = 5.5) 1.731741 
LogD (pH = 7.4) 1.7317408  Log P 1.731741 
Molar Refractivity 72.2869 cm3 Polarizability 27.563173 Å3
Polar Surface Area 66.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Pyridine expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
188-190°C expand Show data source
Storage Condition
-20°C Freezer 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 - M546510 external link
(S)-10-Monohydroxy-10,11-dihydro Carbamazepine is the metabolite of Eslicarbazepine acetate, (BIA 2-093), (E659000) a novel central nervous system drug.

REFERENCES

REFERENCES

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  • • Duncan, J., et al.: Br. J. Clin. Pharmacol., 53, 123 (2002)
  • • Almeida, L., et al.: J. Clin. Pharmacol., 45, 1062 (2002)
  • • Coppola, G., et al.: CNS Drugs, 18, 133 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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