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370864-49-6 molecular structure
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(1-chloroisoquinolin-7-yl)boronic acid

ChemBase ID: 814368
Molecular Formular: C9H7BClNO2
Molecular Mass: 207.42138
Monoisotopic Mass: 207.02583655
SMILES and InChIs

SMILES:
B(O)(O)c1cc2c(cc1)ccnc2Cl
Canonical SMILES:
OB(c1ccc2c(c1)c(Cl)ncc2)O
InChI:
InChI=1S/C9H7BClNO2/c11-9-8-5-7(10(13)14)2-1-6(8)3-4-12-9/h1-5,13-14H
InChIKey:
AQNFGOQIKKLSSM-UHFFFAOYSA-N

Cite this record

CBID:814368 http://www.chembase.cn/molecule-814368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-chloroisoquinolin-7-yl)boronic acid
IUPAC Traditional name
1-chloroisoquinolin-7-ylboronic acid
Synonyms
1-chloroisoquinolin-7-ylboronic acid
CAS Number
370864-49-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36529 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36529 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.705742  H Acceptors
H Donor LogD (pH = 5.5) 2.2185144 
LogD (pH = 7.4) 2.1979449  Log P 2.2188 
Molar Refractivity 50.7629 cm3 Polarizability 22.07807 Å3
Polar Surface Area 53.35 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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