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850589-33-2 molecular structure
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[4-(1,3-thiazolidine-3-carbonyl)phenyl]boronic acid

ChemBase ID: 88661
Molecular Formular: C10H12BNO3S
Molecular Mass: 237.08318
Monoisotopic Mass: 237.06309465
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)N1CCSC1)(O)O
Canonical SMILES:
O=C(c1ccc(cc1)B(O)O)N1CSCC1
InChI:
InChI=1S/C10H12BNO3S/c13-10(12-5-6-16-7-12)8-1-3-9(4-2-8)11(14)15/h1-4,14-15H,5-7H2
InChIKey:
RMOBLFQUVHBXKX-UHFFFAOYSA-N

Cite this record

CBID:88661 http://www.chembase.cn/molecule-88661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(1,3-thiazolidine-3-carbonyl)phenyl]boronic acid
IUPAC Traditional name
4-(1,3-thiazolidine-3-carbonyl)phenylboronic acid
Synonyms
4-(1,3-Thiazolidin-3-ylcarbonyl)benzeneboronic acid 97%
4-(3-Thiazolidinylcarbonyl)phenylboronic acid
4-(3-Thiazolidinylcarbonyl)benzeneboronic acid
4-(3-噻唑烷基羰基)苯硼酸
CAS Number
850589-33-2
MDL Number
MFCD04115680
PubChem SID
162075582
PubChem CID
44119551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.592505  H Acceptors
H Donor LogD (pH = 5.5) 1.357751 
LogD (pH = 7.4) 1.3312212  Log P 1.3581 
Molar Refractivity 59.7761 cm3 Polarizability 24.244665 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-150°C expand Show data source
146-150°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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