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(2R,3S)-3-amino-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)(4,4,4-2H3)butan-2-ol; methane
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ChemBase ID:
160115
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Molecular Formular:
C13H18F2N4O
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Molecular Mass:
284.3050264
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Monoisotopic Mass:
284.14486766
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SMILES and InChIs
SMILES:
N[C@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C.C
Canonical SMILES:
Fc1ccc(c(c1)F)[C@]([C@@H](N)C)(Cn1cncn1)O.C
InChI:
InChI=1S/C12H14F2N4O.CH4/c1-8(15)12(19,5-18-7-16-6-17-18)10-3-2-9(13)4-11(10)14;/h2-4,6-8,19H,5,15H2,1H3;1H4/t8-,12+;/m0./s1
InChIKey:
JECGPITVNBQOAA-JIHQIIETSA-N
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Cite this record
CBID:160115 http://www.chembase.cn/molecule-160115.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S)-3-amino-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)(4,4,4-2H3)butan-2-ol; methane
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IUPAC Traditional name
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(2R,3S)-3-amino-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)(4,4,4-2H3)butan-2-ol; methane
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Synonyms
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[R-(R*,R*)]-α-(1-Aminoethyl)-α-(2,4-difluorophenyl)-1H-1,2,4-triazole-1-ethanol-d3 Dihydrochloride
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(αR)-α-[(1R)-1-Aminoethyl]-α-(2,4-difluorophenyl)-1H-1,2,4-triazole-1-ethanol-d3 Dihydrochloride
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.719919
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.3206933
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LogD (pH = 7.4)
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-1.1968436
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Log P
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0.6374882
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Molar Refractivity
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77.4016 cm3
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Polarizability
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24.734468 Å3
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Polar Surface Area
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76.96 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Dimethylformamide
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent