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1218790-78-3 molecular structure
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(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridin-3-yl)boronic acid

ChemBase ID: 291281
Molecular Formular: C14H22BN3O4
Molecular Mass: 307.15318
Monoisotopic Mass: 307.1703366
SMILES and InChIs

SMILES:
O=C(N1CCN(c2ncccc2B(O)O)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1ncccc1B(O)O)OC(C)(C)C
InChI:
InChI=1S/C14H22BN3O4/c1-14(2,3)22-13(19)18-9-7-17(8-10-18)12-11(15(20)21)5-4-6-16-12/h4-6,20-21H,7-10H2,1-3H3
InChIKey:
RKPZJPDCQGDUDQ-UHFFFAOYSA-N

Cite this record

CBID:291281 http://www.chembase.cn/molecule-291281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridin-3-yl)boronic acid
IUPAC Traditional name
2-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridin-3-ylboronic acid
Synonyms
(2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)pyridin-3-yl)boronic acid
CAS Number
1218790-78-3
MDL Number
MFCD13195677
PubChem SID
180676812
PubChem CID
53216589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231044 Please log in.
Data Source Data ID
PubChem 53216589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.457422  H Acceptors
H Donor LogD (pH = 5.5) 1.6137881 
LogD (pH = 7.4) 1.8134164  Log P 1.8547 
Molar Refractivity 78.9392 cm3 Polarizability 31.563274 Å3
Polar Surface Area 86.13 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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