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850568-62-6 molecular structure
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formaldehyde; {1-[(tert-butoxy)carbonyl]-5-phenyl-1H-indol-2-yl}boronic acid

ChemBase ID: 298183
Molecular Formular: C20H22BNO5
Molecular Mass: 367.20338
Monoisotopic Mass: 367.15910321
SMILES and InChIs

SMILES:
B(c1cc2cc(ccc2n1C(=O)OC(C)(C)C)c1ccccc1)(O)O.C=O
Canonical SMILES:
O=C(n1c(cc2c1ccc(c2)c1ccccc1)B(O)O)OC(C)(C)C.O=C
InChI:
InChI=1S/C19H20BNO4.CH2O/c1-19(2,3)25-18(22)21-16-10-9-14(13-7-5-4-6-8-13)11-15(16)12-17(21)20(23)24;1-2/h4-12,23-24H,1-3H3;1H2
InChIKey:
VCPVAHFPBUFNQZ-UHFFFAOYSA-N

Cite this record

CBID:298183 http://www.chembase.cn/molecule-298183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
formaldehyde; {1-[(tert-butoxy)carbonyl]-5-phenyl-1H-indol-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-5-phenylindol-2-ylboronic acid; formaldehyde
Synonyms
5-Benzyloxy-1-tert-butoxycarbonylindole-2-boronic acid
5-Benzyloxy-1-Boc-indole-2-boronic acid
5-苄氧基-1-Boc-吲哚-2-硼酸
CAS Number
850568-62-6
MDL Number
MFCD06659824
PubChem SID
180683714
PubChem CID
73995379

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 73995379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.204093  H Acceptors
H Donor LogD (pH = 5.5) 4.352047 
LogD (pH = 7.4) 4.2898808  Log P 4.3529 
Molar Refractivity 90.779 cm3 Polarizability 39.693897 Å3
Polar Surface Area 71.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-110°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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