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874289-20-0 molecular structure
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[4-(cyclopropylcarbamoyl)-3-fluorophenyl]boronic acid

ChemBase ID: 291049
Molecular Formular: C10H11BFNO3
Molecular Mass: 223.0086432
Monoisotopic Mass: 223.08160184
SMILES and InChIs

SMILES:
Fc1cc(B(O)O)ccc1C(=O)NC1CC1
Canonical SMILES:
O=C(c1ccc(cc1F)B(O)O)NC1CC1
InChI:
InChI=1S/C10H11BFNO3/c12-9-5-6(11(15)16)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)
InChIKey:
HXTFTZYMPDZCQF-UHFFFAOYSA-N

Cite this record

CBID:291049 http://www.chembase.cn/molecule-291049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(cyclopropylcarbamoyl)-3-fluorophenyl]boronic acid
IUPAC Traditional name
4-(cyclopropylcarbamoyl)-3-fluorophenylboronic acid
Synonyms
(4-(Cyclopropylcarbamoyl)-3-fluorophenyl)boronic acid
CAS Number
874289-20-0
PubChem SID
180676580
PubChem CID
46738727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230650 Please log in.
Data Source Data ID
PubChem 46738727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.469227  H Acceptors
H Donor LogD (pH = 5.5) 1.0726366 
LogD (pH = 7.4) 1.0377479  Log P 1.0731 
Molar Refractivity 52.0062 cm3 Polarizability 20.914173 Å3
Polar Surface Area 69.56 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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