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37115-43-8 molecular structure
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{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

ChemBase ID: 131701
Molecular Formular: C17H13ClN4O
Molecular Mass: 324.76432
Monoisotopic Mass: 324.07778874
SMILES and InChIs

SMILES:
c1ccc(cc1)C1=NCc2nnc(n2c2c1cc(cc2)Cl)CO
Canonical SMILES:
OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl
InChI:
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
InChIKey:
ZURUZYHEEMDQBU-UHFFFAOYSA-N

Cite this record

CBID:131701 http://www.chembase.cn/molecule-131701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol
IUPAC Traditional name
{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol
Synonyms
α-Hydroxyalprazolam
6-Phenyl-8-chloro-4H-s-triazolo[4,3-a]benzodiazepine-1-methanol
α-Hydroxyalprazolam
1-Hydroxy Alprazolam
CAS Number
37115-43-8
MDL Number
MFCD00171226
PubChem SID
162225978
24895845
PubChem CID
162244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 162244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.716126  H Acceptors
H Donor LogD (pH = 5.5) 1.406759 
LogD (pH = 7.4) 1.5168984  Log P 1.5185 
Molar Refractivity 100.5812 cm3 Polarizability 34.096928 Å3
Polar Surface Area 63.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
methylene chloride: ~20 mg/mL, clear, colorless to faintly yellow expand Show data source
Apperance
white to off-white powder expand Show data source
Yellow solid expand Show data source
Melting Point
129-134°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Drug Control
Home Office Schedule 4.1regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Purity
≥98% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - H9149 external link
Biochem/physiol Actions
Alprazolam metabolite
Toronto Research Chemicals - H761500 external link
A metabolite of Alprazolam, an anxiolytic.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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