Home > Compound List > Compound details
1287753-36-9 molecular structure
click picture or here to close

{3-[1-(dimethylamino)ethyl]phenyl}boronic acid

ChemBase ID: 307429
Molecular Formular: C10H16BNO2
Molecular Mass: 193.05054
Monoisotopic Mass: 193.12740916
SMILES and InChIs

SMILES:
B(c1cc(C(N(C)C)C)ccc1)(O)O
Canonical SMILES:
CN(C(c1cccc(c1)B(O)O)C)C
InChI:
InChI=1S/C10H16BNO2/c1-8(12(2)3)9-5-4-6-10(7-9)11(13)14/h4-8,13-14H,1-3H3
InChIKey:
MGLNHFNWYLMGHC-UHFFFAOYSA-N

Cite this record

CBID:307429 http://www.chembase.cn/molecule-307429.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[1-(dimethylamino)ethyl]phenyl}boronic acid
IUPAC Traditional name
3-[1-(dimethylamino)ethyl]phenylboronic acid
Synonyms
{3-[1-(dimethylamino)ethyl]phenyl}boronic acid
CAS Number
1287753-36-9
MDL Number
MFCD08059973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4015542 external link Add to cart
Data Source Data ID Price
ChemBridge
4015542 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3350184  LogD (pH = 7.4) 0.3889953 
Log P 1.2191688  Molar Refractivity 53.565 cm3
Polarizability 22.429314 Å3 Polar Surface Area 43.7 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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