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2-amino-6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
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ChemBase ID:
811992
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Molecular Formular:
C11H12FNO2
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Molecular Mass:
209.2168832
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Monoisotopic Mass:
209.08520685
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SMILES and InChIs
SMILES:
c1cc2c(cc1F)CCC(C2)(C(=O)O)N
Canonical SMILES:
Fc1ccc2c(c1)CCC(C2)(N)C(=O)O
InChI:
InChI=1S/C11H12FNO2/c12-9-2-1-8-6-11(13,10(14)15)4-3-7(8)5-9/h1-2,5H,3-4,6,13H2,(H,14,15)
InChIKey:
MENMVEFYDKWEDO-UHFFFAOYSA-N
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Cite this record
CBID:811992 http://www.chembase.cn/molecule-811992.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
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IUPAC Traditional name
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2-amino-6-fluoro-3,4-dihydro-1H-naphthalene-2-carboxylic acid
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Synonyms
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2-AMINO-6-FLUORO-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID
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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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1.8895504
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.48186192
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LogD (pH = 7.4)
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-0.48367003
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Log P
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-0.48185384
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Molar Refractivity
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53.208 cm3
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Polarizability
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20.542397 Å3
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Polar Surface Area
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63.32 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent