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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
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ChemBase ID:
131701
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Molecular Formular:
C17H13ClN4O
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Molecular Mass:
324.76432
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Monoisotopic Mass:
324.07778874
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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
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Cite this record
CBID:131701 http://www.chembase.cn/molecule-131701.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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α-Hydroxyalprazolam
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6-Phenyl-8-chloro-4H-s-triazolo[4,3-a]benzodiazepine-1-methanol
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α-Hydroxyalprazolam
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1-Hydroxy Alprazolam
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.716126
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.406759
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LogD (pH = 7.4)
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1.5168984
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Log P
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1.5185
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Molar Refractivity
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100.5812 cm3
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Polarizability
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34.096928 Å3
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Polar Surface Area
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63.3 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent