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1286073-82-2 molecular structure
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12-chloro-3-(2H3)methyl-9-phenyl(7,7-2H2)-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene

ChemBase ID: 159742
Molecular Formular: C17H13ClN4
Molecular Mass: 308.76492
Monoisotopic Mass: 308.08287412
SMILES and InChIs

SMILES:
c12c(C(=NCc3n1c(nn3)C)c1ccccc1)cc(cc2)Cl
Canonical SMILES:
Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1
InChI:
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChIKey:
VREFGVBLTWBCJP-UHFFFAOYSA-N

Cite this record

CBID:159742 http://www.chembase.cn/molecule-159742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-chloro-3-(2H3)methyl-9-phenyl(7,7-2H2)-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
IUPAC Traditional name
12-chloro-3-(2H3)methyl-9-phenyl(7,7-2H2)-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
Synonyms
8-Chloro-1-(methyl-d3)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-d2
D-65MT-d5
U-31889-d5
Alplax-d5
Cassadan-d5
Esparon-d5
Tafil-d5
Tranquinal-d5
Xanax-d5
Alprazolam-d5
CAS Number
1286073-82-2
PubChem SID
162253877
PubChem CID
71313119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A575653 external link Add to cart
PubChem 71313119 external link
Data Source Data ID Price
TRC
A575653 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.299637  H Acceptors
H Donor LogD (pH = 5.5) 2.2350945 
LogD (pH = 7.4) 2.3720427  Log P 2.3741 
Molar Refractivity 98.879 cm3 Polarizability 33.480583 Å3
Polar Surface Area 43.07 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 - A575653 external link
Controlled substance (depressant). Anxiolytic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sethy, V.H., et al.: Arch. Pharmacol., 301, 157 (1978)
  • • Fawcett, J.A., et al.: Pharmacotherapy, 2, 242 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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