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913835-72-0 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-5-(dihydroxyboranyl)benzoic acid

ChemBase ID: 87648
Molecular Formular: C12H16BNO6
Molecular Mass: 281.06954
Monoisotopic Mass: 281.10706764
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)C(=O)O)NC(=O)OC(C)(C)C)(O)O
Canonical SMILES:
O=C(OC(C)(C)C)Nc1cc(cc(c1)C(=O)O)B(O)O
InChI:
InChI=1S/C12H16BNO6/c1-12(2,3)20-11(17)14-9-5-7(10(15)16)4-8(6-9)13(18)19/h4-6,18-19H,1-3H3,(H,14,17)(H,15,16)
InChIKey:
DDZVPNHBJRCXEI-UHFFFAOYSA-N

Cite this record

CBID:87648 http://www.chembase.cn/molecule-87648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-5-(dihydroxyboranyl)benzoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-5-(dihydroxyboranyl)benzoic acid
Synonyms
3-Amino-5-carboxybenzeneboronic acid, N-BOC protected 98%
3-Borono-5-((tert-butoxycarbonyl)amino)benzoic acid
3-(Boc-amino)-5-carboxyphenylboronic acid
3-Borono-5-(tert-butoxycarbonylamino)benzoic acid
3-(Boc-amino)-5-carboxybenzeneboronic acid
3-(Boc-氨基)-5-羧基苯硼酸
CAS Number
913835-72-0
MDL Number
MFCD08689482
PubChem SID
162074688
PubChem CID
44119337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8019898  H Acceptors
H Donor LogD (pH = 5.5) 0.2378793 
LogD (pH = 7.4) -1.418803  Log P 1.9403 
Molar Refractivity 68.1519 cm3 Polarizability 27.056438 Å3
Polar Surface Area 116.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
>300°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
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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