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957061-01-7 molecular structure
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(3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

ChemBase ID: 91635
Molecular Formular: C13H22BClN2O3
Molecular Mass: 300.58938
Monoisotopic Mass: 300.14120065
SMILES and InChIs

SMILES:
B(c1cc(ccc1)C(=O)NCCN(CC)CC)(O)O.Cl
Canonical SMILES:
CCN(CCNC(=O)c1cccc(c1)B(O)O)CC.Cl
InChI:
InChI=1S/C13H21BN2O3.ClH/c1-3-16(4-2)9-8-15-13(17)11-6-5-7-12(10-11)14(18)19;/h5-7,10,18-19H,3-4,8-9H2,1-2H3,(H,15,17);1H
InChIKey:
CXICYVWYLASJEJ-UHFFFAOYSA-N

Cite this record

CBID:91635 http://www.chembase.cn/molecule-91635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
IUPAC Traditional name
3-{[2-(diethylamino)ethyl]carbamoyl}phenylboronic acid hydrochloride
Synonyms
3-{[2-(Diethylamino)ethyl]carbamoyl}benzeneboronic acid hydrochloride 97%
(3-((2-(Diethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride
CAS Number
957061-01-7
MDL Number
MFCD09027256
PubChem SID
162078334
PubChem CID
44119693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.473307  H Acceptors
H Donor LogD (pH = 5.5) -2.143594 
LogD (pH = 7.4) -0.45204064  Log P 0.363827 
Molar Refractivity 72.0949 cm3 Polarizability 28.939978 Å3
Polar Surface Area 72.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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