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850567-49-6 molecular structure
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methyl 3-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride

ChemBase ID: 89916
Molecular Formular: C14H21BClNO4
Molecular Mass: 313.58484
Monoisotopic Mass: 313.12521624
SMILES and InChIs

SMILES:
B1(c2c(cc(cc2)C(=O)OC)N)OC(C(O1)(C)C)(C)C.Cl
Canonical SMILES:
COC(=O)c1ccc(c(c1)N)B1OC(C(O1)(C)C)(C)C.Cl
InChI:
InChI=1S/C14H20BNO4.ClH/c1-13(2)14(3,4)20-15(19-13)10-7-6-9(8-11(10)16)12(17)18-5;/h6-8H,16H2,1-5H3;1H
InChIKey:
HEBCDUUNEDAXAA-UHFFFAOYSA-N

Cite this record

CBID:89916 http://www.chembase.cn/molecule-89916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
IUPAC Traditional name
methyl 3-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
Synonyms
2-Amino-4-(methoxycarbonyl)benzeneboronic acid, pinacol ester hydrochloride 95%
Methyl 3-amino-4-boronobenzoate pinacol ester hydrochloride
2-Amino-4-(methoxycarbonyl)benzeneboronic acid pinacol ester hydrochloride
2-AMINO-4-(METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER HYDROCHLORIDE
2-氨基-4-(甲氧基羰基)苯硼酸频哪酯盐酸盐
CAS Number
850567-49-6
MDL Number
MFCD06659918
PubChem SID
162076771
PubChem CID
44119628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.819271  H Acceptors
H Donor LogD (pH = 5.5) 3.2647462 
LogD (pH = 7.4) 3.2647994  Log P 3.2648 
Molar Refractivity 72.4388 cm3 Polarizability 29.567211 Å3
Polar Surface Area 70.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-94°C expand Show data source
92-94°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
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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