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1218790-86-3 molecular structure
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[2-(morpholin-4-yl)pyridin-3-yl]boronic acid

ChemBase ID: 142750
Molecular Formular: C9H13BN2O3
Molecular Mass: 208.02212
Monoisotopic Mass: 208.10192269
SMILES and InChIs

SMILES:
B(c1cccnc1N1CCOCC1)(O)O
Canonical SMILES:
OB(c1cccnc1N1CCOCC1)O
InChI:
InChI=1S/C9H13BN2O3/c13-10(14)8-2-1-3-11-9(8)12-4-6-15-7-5-12/h1-3,13-14H,4-7H2
InChIKey:
SWDPLAALYQOCHB-UHFFFAOYSA-N

Cite this record

CBID:142750 http://www.chembase.cn/molecule-142750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(morpholin-4-yl)pyridin-3-yl]boronic acid
IUPAC Traditional name
2-(morpholin-4-yl)pyridin-3-ylboronic acid
Synonyms
2-Morpholinopyridine-3-boronic acid
2-吗啉基吡啶-3-硼酸
CAS Number
1218790-86-3
MDL Number
MFCD11867876
PubChem SID
162236976
PubChem CID
46738017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
705039 external link Add to cart Please log in.
Data Source Data ID
PubChem 46738017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.45561  H Acceptors
H Donor LogD (pH = 5.5) 0.7158452 
LogD (pH = 7.4) 0.90709573  Log P 0.9483 
Molar Refractivity 52.2632 cm3 Polarizability 21.133488 Å3
Polar Surface Area 65.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C9H13BN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705039 external link
General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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