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1191063-90-7 molecular structure
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3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

ChemBase ID: 291399
Molecular Formular: C9H17BO4
Molecular Mass: 200.03988
Monoisotopic Mass: 200.12198942
SMILES and InChIs

SMILES:
O=C(O)CCB1OC(C)(C)C(C)(C)O1
Canonical SMILES:
OC(=O)CCB1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C9H17BO4/c1-8(2)9(3,4)14-10(13-8)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKey:
KOEHRDXIOARYAC-UHFFFAOYSA-N

Cite this record

CBID:291399 http://www.chembase.cn/molecule-291399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
IUPAC Traditional name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
Synonyms
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CAS Number
1191063-90-7
MDL Number
MFCD18914529
PubChem SID
180676930
PubChem CID
46867582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231243 Please log in.
Data Source Data ID
PubChem 46867582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.32653  H Acceptors
H Donor LogD (pH = 5.5) 0.6022846 
LogD (pH = 7.4) -1.1754155  Log P 1.8026 
Molar Refractivity 46.8855 cm3 Polarizability 20.49463 Å3
Polar Surface Area 55.76 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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