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380430-56-8 molecular structure
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[3-amino-5-(methoxycarbonyl)phenyl]boronic acid hydrochloride

ChemBase ID: 89900
Molecular Formular: C8H11BClNO4
Molecular Mass: 231.44124
Monoisotopic Mass: 231.04696592
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)C(=O)OC)N)(O)O.Cl
Canonical SMILES:
COC(=O)c1cc(cc(c1)N)B(O)O.Cl
InChI:
InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5;/h2-4,12-13H,10H2,1H3;1H
InChIKey:
NOMZZWSCDMMVAF-UHFFFAOYSA-N

Cite this record

CBID:89900 http://www.chembase.cn/molecule-89900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-amino-5-(methoxycarbonyl)phenyl]boronic acid hydrochloride
IUPAC Traditional name
3-amino-5-(methoxycarbonyl)phenylboronic acid hydrochloride
Synonyms
3-Amino-5-(methoxycarbonyl)benzeneboronic acid hydrochloride 97%
Methyl 3-Amino-5-boronobenzoate hydrochloride
3-Amino-5-(methoxycarbonyl)benzeneboronic acid hydrochloride
3-AMINO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID HYDROCHLORIDE
3-氨基-5-(甲氧基羰基)苯硼酸盐酸盐
CAS Number
380430-56-8
MDL Number
MFCD04971992
PubChem SID
162076755
PubChem CID
16427084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.6043215  H Acceptors
H Donor LogD (pH = 5.5) 1.0038059 
LogD (pH = 7.4) 0.9780212  Log P 1.0042 
Molar Refractivity 47.3292 cm3 Polarizability 19.137302 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220-226°C expand Show data source
220-226°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
97% 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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