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1138444-21-9 molecular structure
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3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridine-4-carboxylic acid

ChemBase ID: 32549
Molecular Formular: C13H18N2O5
Molecular Mass: 282.29242
Monoisotopic Mass: 282.12157169
SMILES and InChIs

SMILES:
c1(cncc(c1C(=O)O)CNC(=O)OC(C)(C)C)OC
Canonical SMILES:
COc1cncc(c1C(=O)O)CNC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H18N2O5/c1-13(2,3)20-12(18)15-6-8-5-14-7-9(19-4)10(8)11(16)17/h5,7H,6H2,1-4H3,(H,15,18)(H,16,17)
InChIKey:
MRYHXTSZIJEVMH-UHFFFAOYSA-N

Cite this record

CBID:32549 http://www.chembase.cn/molecule-32549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridine-4-carboxylic acid
IUPAC Traditional name
3-{[(tert-butoxycarbonyl)amino]methyl}-5-methoxypyridine-4-carboxylic acid
Synonyms
3-((tert-Butoxycarbonylamino)methyl)-5-methoxyisonicotinic acid
3-((tert-Butoxycarbonylamino)methyl)-5-methoxyisonicotinic acid
CAS Number
1138444-21-9
MDL Number
MFCD11857693
PubChem SID
160995856
PubChem CID
46736787

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.292617  H Acceptors
H Donor LogD (pH = 5.5) -0.37125304 
LogD (pH = 7.4) -2.1045558  Log P 0.87335086 
Molar Refractivity 70.9669 cm3 Polarizability 27.336082 Å3
Polar Surface Area 97.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H18N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000554 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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