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913835-29-7 molecular structure
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{4-[(3-hydroxypropyl)carbamoyl]phenyl}boronic acid

ChemBase ID: 92740
Molecular Formular: C10H14BNO4
Molecular Mass: 223.03346
Monoisotopic Mass: 223.10158833
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)NCCCO)(O)O
Canonical SMILES:
OCCCNC(=O)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C10H14BNO4/c13-7-1-6-12-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,13,15-16H,1,6-7H2,(H,12,14)
InChIKey:
VDMQHVJGIAQUHA-UHFFFAOYSA-N

Cite this record

CBID:92740 http://www.chembase.cn/molecule-92740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(3-hydroxypropyl)carbamoyl]phenyl}boronic acid
IUPAC Traditional name
4-[(3-hydroxypropyl)carbamoyl]phenylboronic acid
Synonyms
4-[(3-Hydroxypropyl)carbamoyl]benzeneboronic acid 97%
CAS Number
913835-29-7
MDL Number
MFCD08235076
PubChem SID
162079438
PubChem CID
44119848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9471 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.598325  H Acceptors
H Donor LogD (pH = 5.5) -0.15394452 
LogD (pH = 7.4) -0.18013169  Log P -0.1536 
Molar Refractivity 55.7363 cm3 Polarizability 22.543179 Å3
Polar Surface Area 89.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
224-226°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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