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899438-92-7 molecular structure
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(isoquinolin-6-yl)boronic acid

ChemBase ID: 90427
Molecular Formular: C9H8BNO2
Molecular Mass: 172.97632
Monoisotopic Mass: 173.0648089
SMILES and InChIs

SMILES:
B(c1cc2ccncc2cc1)(O)O
Canonical SMILES:
OB(c1ccc2c(c1)ccnc2)O
InChI:
InChI=1S/C9H8BNO2/c12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/h1-6,12-13H
InChIKey:
OBUOMTRFSCUDKS-UHFFFAOYSA-N

Cite this record

CBID:90427 http://www.chembase.cn/molecule-90427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(isoquinolin-6-yl)boronic acid
IUPAC Traditional name
isoquinolin-6-ylboronic acid
Synonyms
6-Boronoisoquinoline
Isoquinoline-6-boronic acid
Isoquinolin-6-ylboronic acid
CAS Number
899438-92-7
MDL Number
MFCD10697418
PubChem SID
162077236
PubChem CID
44119669

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.720081  H Acceptors
H Donor LogD (pH = 5.5) 1.3256097 
LogD (pH = 7.4) 1.3098525  Log P 1.3301 
Molar Refractivity 44.8968 cm3 Polarizability 20.172958 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
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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