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6-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
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ChemBase ID:
18889
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Molecular Formular:
C13H17NO4S
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Molecular Mass:
283.34338
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Monoisotopic Mass:
283.08782903
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SMILES and InChIs
SMILES:
c1(c2c(sc1)CN(C(=O)OC(C)(C)C)CC2)C(=O)O
Canonical SMILES:
O=C(N1CCc2c(C1)scc2C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-8-9(11(15)16)7-19-10(8)6-14/h7H,4-6H2,1-3H3,(H,15,16)
InChIKey:
IAGIOFJILQXGIA-UHFFFAOYSA-N
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Cite this record
CBID:18889 http://www.chembase.cn/molecule-18889.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
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IUPAC Traditional name
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6-(tert-butoxycarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
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Synonyms
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4,7-Dihydro-5H-thieno[2,3-c]pyridine-3,6-dicarboxylic acid 6-tert-butyl ester
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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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3.53004
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.46236414
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LogD (pH = 7.4)
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-0.9410543
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Log P
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2.4251404
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Molar Refractivity
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71.7568 cm3
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Polarizability
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27.334597 Å3
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Polar Surface Area
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66.84 Å2
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Rotatable Bonds
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3
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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