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411229-76-0 molecular structure
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[3-(cyclopropylmethoxy)phenyl]boronic acid

ChemBase ID: 91469
Molecular Formular: C10H13BO3
Molecular Mass: 192.01942
Monoisotopic Mass: 192.09577468
SMILES and InChIs

SMILES:
O(c1cc(ccc1)B(O)O)CC1CC1
Canonical SMILES:
OB(c1cccc(c1)OCC1CC1)O
InChI:
InChI=1S/C10H13BO3/c12-11(13)9-2-1-3-10(6-9)14-7-8-4-5-8/h1-3,6,8,12-13H,4-5,7H2
InChIKey:
JKQCWRCXYIUCCN-UHFFFAOYSA-N

Cite this record

CBID:91469 http://www.chembase.cn/molecule-91469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(cyclopropylmethoxy)phenyl]boronic acid
IUPAC Traditional name
3-(cyclopropylmethoxy)phenylboronic acid
Synonyms
3-(Cyclopropylmethoxy)benzeneboronic acid
3-(CYCLOPROPYLMETHOXY)PHENYLBORONIC ACID
CAS Number
411229-76-0
MDL Number
MFCD04039016
PubChem SID
162078168
PubChem CID
4198747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4198747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.655391  H Acceptors
H Donor LogD (pH = 5.5) 2.096698 
LogD (pH = 7.4) 2.0736496  Log P 2.097 
Molar Refractivity 49.0087 cm3 Polarizability 20.845213 Å3
Polar Surface Area 49.69 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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