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1257648-78-4 molecular structure
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[3-(1H-imidazol-1-yl)propyl]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine

ChemBase ID: 297785
Molecular Formular: C19H28BN3O2
Molecular Mass: 341.25552
Monoisotopic Mass: 341.22745755
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CNCCCn1ccnc1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)CNCCCn1cncc1
InChI:
InChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)17-8-6-16(7-9-17)14-21-10-5-12-23-13-11-22-15-23/h6-9,11,13,15,21H,5,10,12,14H2,1-4H3
InChIKey:
OJNUJXDRCCIJCB-UHFFFAOYSA-N

Cite this record

CBID:297785 http://www.chembase.cn/molecule-297785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(1H-imidazol-1-yl)propyl]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
IUPAC Traditional name
[3-(imidazol-1-yl)propyl]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
Synonyms
4-[3-(1-Imidazolyl)propylaminomethyl]phenylboronic acid pinacol ester
N-[3-(1-Imidazolyl)propyl)]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzylamine
4-[3-(1-Imidazolyl)propylaminomethyl]benzeneboronic acid pinacol ester
4-[3-(1-咪唑基)丙基氨基甲基]苯硼酸频哪醇酯
CAS Number
1257648-78-4
MDL Number
MFCD12546046
PubChem SID
180683316
PubChem CID
57416871

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 57416871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9245034  LogD (pH = 7.4) 1.0557902 
Log P 3.2992  Molar Refractivity 95.767 cm3
Polarizability 39.224583 Å3 Polar Surface Area 48.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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