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MFCD03452761 molecular structure
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{4-[(thiophen-2-ylmethoxy)methyl]phenyl}boronic acid

ChemBase ID: 91514
Molecular Formular: C12H13BO3S
Molecular Mass: 248.10582
Monoisotopic Mass: 248.06784568
SMILES and InChIs

SMILES:
s1c(ccc1)COCc1ccc(cc1)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)COCc1cccs1)O
InChI:
InChI=1S/C12H13BO3S/c14-13(15)11-5-3-10(4-6-11)8-16-9-12-2-1-7-17-12/h1-7,14-15H,8-9H2
InChIKey:
VNHRAFWDOVYDFC-UHFFFAOYSA-N

Cite this record

CBID:91514 http://www.chembase.cn/molecule-91514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(thiophen-2-ylmethoxy)methyl]phenyl}boronic acid
IUPAC Traditional name
4-[(thiophen-2-ylmethoxy)methyl]phenylboronic acid
Synonyms
2-{[(4-Boronobenzyl)oxy]methyl}thiophene
4-[(Thien-2-ylmethoxy)methyl]benzeneboronic acid
MDL Number
MFCD03452761
PubChem SID
162078213
PubChem CID
4197359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 4197359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.746526  H Acceptors
H Donor LogD (pH = 5.5) 2.9817553 
LogD (pH = 7.4) 2.9629745  Log P 2.982 
Molar Refractivity 63.6731 cm3 Polarizability 26.14819 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Store at -20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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