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rel-(1R,2R)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid hydrochloride
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ChemBase ID:
804659
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Molecular Formular:
C11H14ClNO2
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Molecular Mass:
227.68736
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Monoisotopic Mass:
227.07130637
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SMILES and InChIs
SMILES:
Cl.c1cc2c(cc1)CC[C@H]([C@H]2N)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CCc2c([C@@H]1N)cccc2.Cl
InChI:
InChI=1S/C11H13NO2.ClH/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;/h1-4,9-10H,5-6,12H2,(H,13,14);1H/t9-,10+;/m1./s1
InChIKey:
LFTPHDSELSULAP-UXQCFNEQSA-N
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Cite this record
CBID:804659 http://www.chembase.cn/molecule-804659.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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rel-(1R,2R)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid hydrochloride
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IUPAC Traditional name
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rel-(1R,2R)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid hydrochloride
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Synonyms
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CIS-1-AMINO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENECARBOXYLIC ACID HYDROCHLORIDE
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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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3.904238
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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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-0.80497414
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LogD (pH = 7.4)
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-0.79749715
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Log P
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-0.79680455
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Molar Refractivity
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52.7991 cm3
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Polarizability
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20.836256 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