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844501-00-4 molecular structure
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{1-[(tert-butoxy)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}boronic acid

ChemBase ID: 78186
Molecular Formular: C10H18BNO4
Molecular Mass: 227.06522
Monoisotopic Mass: 227.13288846
SMILES and InChIs

SMILES:
N1(CC=C(CC1)B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(=CC1)B(O)O)OC(C)(C)C
InChI:
InChI=1S/C10H18BNO4/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)11(14)15/h4,14-15H,5-7H2,1-3H3
InChIKey:
WHYUAGZAHLUISP-UHFFFAOYSA-N

Cite this record

CBID:78186 http://www.chembase.cn/molecule-78186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-3,6-dihydro-2H-pyridin-4-ylboronic acid
Synonyms
1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridine-4-boronic acid
1,2,3,6-Tetrahydropyridine-4-boronic acid, N-BOC protected
1(2H)-PYRIDINECARBOXYLIC ACID, 4-BORONO-3,6-DIHYDRO-, 1-(1,1-DIMETHYLETHYL) ESTER
CAS Number
844501-00-4
PubChem SID
162042999
PubChem CID
21931462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21931462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.757631  H Acceptors
H Donor LogD (pH = 5.5) 0.36827615 
LogD (pH = 7.4) 0.3664084  Log P 0.3683 
Molar Refractivity 57.25 cm3 Polarizability 23.337564 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
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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