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

ChemBase ID: 141783
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)CCCNCn1ccnc1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)CCCNCn1cncc1
InChI:
InChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)17-9-7-16(8-10-17)6-5-11-21-14-23-13-12-22-15-23/h7-10,12-13,15,21H,5-6,11,14H2,1-4H3
InChIKey:
RHOCROYMDVFRCB-UHFFFAOYSA-N

Cite this record

CBID:141783 http://www.chembase.cn/molecule-141783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1H-imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine
IUPAC Traditional name
(imidazol-1-ylmethyl)({3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl})amine
Synonyms
N-[(3-1H-Imidazol-1-yl)propyl]-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzylamine
4-[(3-(1H-Imidazol-1-yl)propyl)aminomethyl]phenylboronic acid pinacol ester
N-[(3-1H-咪唑-1-基)丙基]-4-(4,4,5,5-四甲基[1,3,2]二氧杂戊硼烷-2-基)苄胺
4-[(3-(1H-咪唑-1-基)丙基)氨甲基]苯硼酸频哪醇酯
CAS Number
1257648-78-4
PubChem SID
162236017
PubChem CID
57370087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
706132 external link Add to cart Please log in.
Data Source Data ID
PubChem 57370087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.60005766  LogD (pH = 7.4) 2.3654377 
Log P 4.2626  Molar Refractivity 95.0671 cm3
Polarizability 39.23035 Å3 Polar Surface Area 48.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-81 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C19H28BN3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706132 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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