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106308-44-5 molecular structure
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(18S)-18-{[bis(2H3)methylamino]methyl}-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione hydrochloride

ChemBase ID: 177652
Molecular Formular: C28H29ClN4O3
Molecular Mass: 505.00786
Monoisotopic Mass: 504.19281849
SMILES and InChIs

SMILES:
C12=C(C(=O)NC1=O)c1c3c(cccc3)n(c1)CC[C@H](OCCn1c3ccccc3c2c1)CN(C)C.Cl
Canonical SMILES:
CN(C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O)C.Cl
InChI:
InChI=1S/C28H28N4O3.ClH/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H/t18-;/m0./s1
InChIKey:
NYQIEYDJYFVLPO-FERBBOLQSA-N

Cite this record

CBID:177652 http://www.chembase.cn/molecule-177652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(18S)-18-{[bis(2H3)methylamino]methyl}-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione hydrochloride
IUPAC Traditional name
(18S)-18-{[bis(2H3)methylamino]methyl}-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione hydrochloride
Synonyms
1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CGP 33101
E 2080
Inovelon
RUF 331
Rufinamide
CAS Number
106308-44-5
PubChem SID
164233562
PubChem CID
71752139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R701550 external link Add to cart
PubChem 71752139 external link
Data Source Data ID Price
TRC
R701550 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.761606  H Acceptors
H Donor LogD (pH = 5.5) 0.17880318 
LogD (pH = 7.4) 1.8527069  Log P 2.9780278 
Molar Refractivity 135.8512 cm3 Polarizability 54.24105 Å3
Polar Surface Area 68.5 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
White Solid expand Show data source
Melting Point
232-234°C expand Show data source
Storage Condition
-20°C Freezer, store 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 - R701550 external link
Antiepileptic triazole derivative which decreases firing by neurons at sodium channels. Anticonvulsant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cheung, W.K., et al.: Pharm. Res., 12, 1878 (1995)
  • • Cardot, J.-M., et al.: Biopharm. Drug Dispos., 19, 259 (1995)
  • • Palhagen, S., et al.: Epilepsy Res., 43, 115 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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