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116378-40-6 molecular structure
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3-amino-5-(dihydroxyboranyl)benzoic acid

ChemBase ID: 74649
Molecular Formular: C7H8BNO4
Molecular Mass: 180.95372
Monoisotopic Mass: 181.05463814
SMILES and InChIs

SMILES:
Nc1cc(cc(c1)C(=O)O)B(O)O
Canonical SMILES:
Nc1cc(cc(c1)C(=O)O)B(O)O
InChI:
InChI=1S/C7H8BNO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,9H2,(H,10,11)
InChIKey:
VVQAAMZMJNXCOP-UHFFFAOYSA-N

Cite this record

CBID:74649 http://www.chembase.cn/molecule-74649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-(dihydroxyboranyl)benzoic acid
IUPAC Traditional name
3-amino-5-(dihydroxyboranyl)benzoic acid
Synonyms
3-Amino-5-carboxybenzeneboronic acid 98%
3-AMINO-5-CARBOXYLPHENYLBORONIC ACID
3-Amino-5-boronobenzoic acid
3-Amino-5-carboxyphenylboronic acid
3-Amino-5-carboxybenzeneboronic acid
3-氨基-5-羧基苯硼酸
CAS Number
116378-40-6
MDL Number
MFCD02179466
PubChem SID
162039568
PubChem CID
2737795

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.660937  H Acceptors
H Donor LogD (pH = 5.5) -0.5283349 
LogD (pH = 7.4) -2.3406758  Log P 0.3725 
Molar Refractivity 42.5601 cm3 Polarizability 17.070448 Å3
Polar Surface Area 103.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-212°C expand Show data source
210-212°C expand Show data source
Storage Warning
Harmful 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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