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64740-68-7 molecular structure
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12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

ChemBase ID: 167847
Molecular Formular: C18H13ClFN3O2
Molecular Mass: 357.7661232
Monoisotopic Mass: 357.06803257
SMILES and InChIs

SMILES:
c1(c(cccc1)F)C1=NC(c2n(c3c1cc(cc3)Cl)c(nc2)CO)O
Canonical SMILES:
OCc1ncc2n1c1ccc(cc1C(=NC2O)c1ccccc1F)Cl
InChI:
InChI=1S/C18H13ClFN3O2/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-18(25)15-8-21-16(9-24)23(14)15/h1-8,18,24-25H,9H2
InChIKey:
OJDUJEPGFILARE-UHFFFAOYSA-N

Cite this record

CBID:167847 http://www.chembase.cn/molecule-167847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
IUPAC Traditional name
12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
Synonyms
8-Chloro-6-(2-fluorophenyl)-4-hydroxy-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanol
Ro 22-0284
1',4-Dihydroxy Midazolam
CAS Number
64740-68-7
PubChem SID
162261980
PubChem CID
10316307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D453400 external link Add to cart
PubChem 10316307 external link
Data Source Data ID Price
TRC
D453400 external link Add to cart Please log in.
Data Source Data ID
PubChem 10316307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.468583  H Acceptors
H Donor LogD (pH = 5.5) 2.019703 
LogD (pH = 7.4) 2.0729344  Log P 2.0737 
Molar Refractivity 102.1618 cm3 Polarizability 35.28941 Å3
Polar Surface Area 70.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol (Sparingly) expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>195°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, 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 - D453400 external link
A metabolite of Midazolam (M343000).

REFERENCES

REFERENCES

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  • • Soucek, P., et al.: Xenobiotica, 22, 83 (1992)
  • • Ghosal, A., et al.: Drug Metab. Dispos., 24, 940 (1992)
  • • Kobayashi, K., et al.: Biochem. Pharmacol., 63, 889 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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