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460044-25-1 molecular structure
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2-(tert-butylamino)pyridine-3-carboxylic acid

ChemBase ID: 49405
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
c1(c(C(=O)O)cccn1)NC(C)(C)C
Canonical SMILES:
OC(=O)c1cccnc1NC(C)(C)C
InChI:
InChI=1S/C10H14N2O2/c1-10(2,3)12-8-7(9(13)14)5-4-6-11-8/h4-6H,1-3H3,(H,11,12)(H,13,14)
InChIKey:
RGZQIUDTUICWNF-UHFFFAOYSA-N

Cite this record

CBID:49405 http://www.chembase.cn/molecule-49405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tert-butylamino)pyridine-3-carboxylic acid
IUPAC Traditional name
2-(tert-butylamino)pyridine-3-carboxylic acid
Synonyms
2-(tert-Butylamino)nicotinic acid
CAS Number
460044-25-1
MDL Number
MFCD03119363
PubChem SID
162054168
PubChem CID
14739440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 14739440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4865828  H Acceptors
H Donor LogD (pH = 5.5) 0.51044524 
LogD (pH = 7.4) -0.22496258  Log P 0.52914685 
Molar Refractivity 55.4702 cm3 Polarizability 20.277372 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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