Home > Compound List > Compound details
1218789-39-9 molecular structure
click picture or here to close

N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide

ChemBase ID: 290899
Molecular Formular: C17H24BNO3
Molecular Mass: 301.18836
Monoisotopic Mass: 301.18492403
SMILES and InChIs

SMILES:
CC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
Canonical SMILES:
CC(=O)NC1(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H24BNO3/c1-12(20)19-17(10-11-17)13-6-8-14(9-7-13)18-21-15(2,3)16(4,5)22-18/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKey:
KKDGCTCNAIFTNV-UHFFFAOYSA-N

Cite this record

CBID:290899 http://www.chembase.cn/molecule-290899.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide
IUPAC Traditional name
N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide
Synonyms
N-(1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropyl)acetamide
CAS Number
1218789-39-9
PubChem SID
180676430
PubChem CID
46739664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230281 Please log in.
Data Source Data ID
PubChem 46739664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.970158  H Acceptors
H Donor LogD (pH = 5.5) 2.9761 
LogD (pH = 7.4) 2.9761  Log P 2.9761 
Molar Refractivity 80.7311 cm3 Polarizability 33.6804 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle