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133081-25-1 molecular structure
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6-({[(tert-butoxy)carbonyl]amino}amino)pyridine-3-carboxylic acid

ChemBase ID: 288310
Molecular Formular: C11H15N3O4
Molecular Mass: 253.2545
Monoisotopic Mass: 253.10625598
SMILES and InChIs

SMILES:
O=C(c1ccc(nc1)NNC(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(OC(C)(C)C)NNc1ccc(cn1)C(=O)O
InChI:
InChI=1S/C11H15N3O4/c1-11(2,3)18-10(17)14-13-8-5-4-7(6-12-8)9(15)16/h4-6H,1-3H3,(H,12,13)(H,14,17)(H,15,16)
InChIKey:
DBNGJNCAXKNLLQ-UHFFFAOYSA-N

Cite this record

CBID:288310 http://www.chembase.cn/molecule-288310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-({[(tert-butoxy)carbonyl]amino}amino)pyridine-3-carboxylic acid
IUPAC Traditional name
6-{[(tert-butoxycarbonyl)amino]amino}pyridine-3-carboxylic acid
Synonyms
6-Boc-Hydrazynonicotinic acid
CAS Number
133081-25-1
PubChem SID
180673841
PubChem CID
11311327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD18064 Please log in.
Data Source Data ID
PubChem 11311327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8188546  H Acceptors
H Donor LogD (pH = 5.5) 0.035228558 
LogD (pH = 7.4) -1.4958519  Log P 1.1047872 
Molar Refractivity 64.9885 cm3 Polarizability 24.120436 Å3
Polar Surface Area 100.55 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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