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23082-29-3 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylic acid

ChemBase ID: 811363
Molecular Formular: C11H14N2O4
Molecular Mass: 238.23986
Monoisotopic Mass: 238.09535694
SMILES and InChIs

SMILES:
n1c(cc(cc1)C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(Nc1nccc(c1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-6-7(9(14)15)4-5-12-8/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
InChIKey:
HOKHELLEMBMVFK-UHFFFAOYSA-N

Cite this record

CBID:811363 http://www.chembase.cn/molecule-811363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]pyridine-4-carboxylic acid
Synonyms
2-BOC-AMINO-4-PYRIDINECARBOXYLIC ACID
CAS Number
23082-29-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30682 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30682 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5865219  H Acceptors
H Donor LogD (pH = 5.5) 0.0037121032 
LogD (pH = 7.4) -1.4313903  Log P 1.9185749 
Molar Refractivity 61.763 cm3 Polarizability 22.949219 Å3
Polar Surface Area 88.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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