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2-[(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid
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ChemBase ID:
50051
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Molecular Formular:
C12H16N2O3
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Molecular Mass:
236.26704
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Monoisotopic Mass:
236.11609238
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SMILES and InChIs
SMILES:
C(=O)(c1cc(ncc1)NCC1CCOCC1)O
Canonical SMILES:
OC(=O)c1ccnc(c1)NCC1CCOCC1
InChI:
InChI=1S/C12H16N2O3/c15-12(16)10-1-4-13-11(7-10)14-8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,13,14)(H,15,16)
InChIKey:
LBEICPACIGCTPA-UHFFFAOYSA-N
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Cite this record
CBID:50051 http://www.chembase.cn/molecule-50051.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid
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IUPAC Traditional name
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2-[(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid
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Synonyms
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2-[(Tetrahydro-2H-pyran-4-ylmethyl)amino]-isonicotinic acid
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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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0.8858922
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.8038586
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LogD (pH = 7.4)
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-1.0940957
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Log P
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-0.7984518
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Molar Refractivity
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64.9581 cm3
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Polarizability
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23.949827 Å3
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Polar Surface Area
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71.45 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
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent