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1261913-25-0 molecular structure
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6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylic acid

ChemBase ID: 291004
Molecular Formular: C16H18N2O2
Molecular Mass: 270.32632
Monoisotopic Mass: 270.13682783
SMILES and InChIs

SMILES:
O=C(O)c1nc(N)ccc1c1ccc(C(C)(C)C)cc1
Canonical SMILES:
Nc1ccc(c(n1)C(=O)O)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C16H18N2O2/c1-16(2,3)11-6-4-10(5-7-11)12-8-9-13(17)18-14(12)15(19)20/h4-9H,1-3H3,(H2,17,18)(H,19,20)
InChIKey:
IZXQXFLABGLKCR-UHFFFAOYSA-N

Cite this record

CBID:291004 http://www.chembase.cn/molecule-291004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylic acid
IUPAC Traditional name
6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylic acid
Synonyms
6-Amino-3-(4-(tert-butyl)phenyl)picolinic acid
CAS Number
1261913-25-0
PubChem SID
180676535
PubChem CID
53229431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 53229431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5799195  H Acceptors
H Donor LogD (pH = 5.5) 1.6597229 
LogD (pH = 7.4) 1.1629028  Log P 1.6729597 
Molar Refractivity 79.6013 cm3 Polarizability 31.147577 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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