Home > Compound List > Compound details
741253-05-4 molecular structure
click picture or here to close

(1H-indol-3-yl)boronic acid

ChemBase ID: 797352
Molecular Formular: C8H8BNO2
Molecular Mass: 160.96562
Monoisotopic Mass: 161.0648089
SMILES and InChIs

SMILES:
B(O)(O)c1c[nH]c2c1cccc2
Canonical SMILES:
OB(c1c[nH]c2c1cccc2)O
InChI:
InChI=1S/C8H8BNO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10-12H
InChIKey:
PTTHBZMGHRDZCV-UHFFFAOYSA-N

Cite this record

CBID:797352 http://www.chembase.cn/molecule-797352.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1H-indol-3-yl)boronic acid
IUPAC Traditional name
1H-indol-3-ylboronic acid
Synonyms
Indole-3-boronic acid
CAS Number
741253-05-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.533758  H Acceptors
H Donor LogD (pH = 5.5) 1.7408005 
LogD (pH = 7.4) 1.7105606  Log P 1.7412 
Molar Refractivity 41.69 cm3 Polarizability 18.76802 Å3
Polar Surface Area 56.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle