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80500-28-3 molecular structure
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4-(dihydroxyboranyl)-2-nitrobenzoic acid

ChemBase ID: 803393
Molecular Formular: C7H6BNO6
Molecular Mass: 210.93664
Monoisotopic Mass: 211.02881732
SMILES and InChIs

SMILES:
B(O)(O)c1cc(c(cc1)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1C(=O)O)B(O)O
InChI:
InChI=1S/C7H6BNO6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3,12-13H,(H,10,11)
InChIKey:
APQGIZKNZHGXTG-UHFFFAOYSA-N

Cite this record

CBID:803393 http://www.chembase.cn/molecule-803393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dihydroxyboranyl)-2-nitrobenzoic acid
IUPAC Traditional name
4-(dihydroxyboranyl)-2-nitrobenzoic acid
Synonyms
3-NITRO-4-CARBOXYPHENYLBORONIC ACID
CAS Number
80500-28-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20061 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20061 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1916928  H Acceptors
H Donor LogD (pH = 5.5) -2.480155 
LogD (pH = 7.4) -2.6017597  Log P 1.1093 
Molar Refractivity 44.1802 cm3 Polarizability 17.951906 Å3
Polar Surface Area 120.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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