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3-carbamoyl-1-(3-sulfonatopropyl)pyridin-1-ium
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ChemBase ID:
133106
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Molecular Formular:
C9H12N2O4S
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Molecular Mass:
244.26758
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Monoisotopic Mass:
244.05177787
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SMILES and InChIs
SMILES:
c1c[n+](cc(c1)C(=O)N)CCCS(=O)(=O)[O-]
Canonical SMILES:
NC(=O)c1ccc[n+](c1)CCCS(=O)(=O)[O-]
InChI:
InChI=1S/C9H12N2O4S/c10-9(12)8-3-1-4-11(7-8)5-2-6-16(13,14)15/h1,3-4,7H,2,5-6H2,(H2-,10,12,13,14,15)
InChIKey:
XIBSUARVKSGYPL-UHFFFAOYSA-N
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Cite this record
CBID:133106 http://www.chembase.cn/molecule-133106.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-carbamoyl-1-(3-sulfonatopropyl)pyridin-1-ium
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IUPAC Traditional name
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3-carbamoyl-1-(3-sulfonatopropyl)pyridin-1-ium
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Synonyms
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Nicotinamide N1-propylsulfonate inner salt
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CAS Number
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EC 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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-1.5981702
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-6.4333024
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LogD (pH = 7.4)
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-6.433285
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Log P
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-6.3358407
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Molar Refractivity
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57.5649 cm3
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Polarizability
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22.667862 Å3
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Polar Surface Area
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104.17 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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Personal Protective Equipment
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Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
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Show
data source
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent