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137-88-2 molecular structure
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1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride

ChemBase ID: 125850
Molecular Formular: C14H19ClN4
Molecular Mass: 278.78046
Monoisotopic Mass: 278.12982431
SMILES and InChIs

SMILES:
[Cl-].n1c(c(cnc1CCC)C[n+]1ccccc1C)N
Canonical SMILES:
CCCc1ncc(c(n1)N)C[n+]1ccccc1C.[Cl-]
InChI:
InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1
InChIKey:
LCTXBFGHZLGBNU-UHFFFAOYSA-M

Cite this record

CBID:125850 http://www.chembase.cn/molecule-125850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride
IUPAC Traditional name
1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride
Synonyms
1-[(4-Amino-2-propyl-5-pyrimidinyl)methyl]-2-picolinium chloride
Amprolium
CAS Number
137-88-2
EC Number
204-458-4
PubChem SID
162220195
PubChem CID
2178
73341
ATC CODE
QP51AX09
CHEMBL
97350
Chemspider ID
66070
MeSH Name
Amprolium
Wikipedia Title
Amprolium

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.809544  H Acceptors
H Donor LogD (pH = 5.5) -2.530448 
LogD (pH = 7.4) -2.3120728  Log P -2.3084052 
Molar Refractivity 75.0406 cm3 Polarizability 27.582539 Å3
Polar Surface Area 55.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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