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352359-21-8 molecular structure
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{1-[(tert-butoxy)carbonyl]-4-methyl-1H-indol-2-yl}boronic acid

ChemBase ID: 64293
Molecular Formular: C14H18BNO4
Molecular Mass: 275.10802
Monoisotopic Mass: 275.13288846
SMILES and InChIs

SMILES:
n1(c(cc2c1cccc2C)B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2C)O
InChI:
InChI=1S/C14H18BNO4/c1-9-6-5-7-11-10(9)8-12(15(18)19)16(11)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
InChIKey:
ZJNLBPIVJPNKSK-UHFFFAOYSA-N

Cite this record

CBID:64293 http://www.chembase.cn/molecule-64293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]-4-methyl-1H-indol-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-4-methylindol-2-ylboronic acid
Synonyms
4-Methyl-1H-indole-2-boronic acid, N-BOC protected
(1-(tert-Butoxycarbonyl)-4-methyl-1H-indol-2-yl)boronic acid
N-(tert-Butoxycarbonyl)-4-methylindole-2-boronic acid
CAS Number
352359-21-8
MDL Number
MFCD09265525
PubChem SID
162030032
PubChem CID
21663788

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.276033  H Acceptors
H Donor LogD (pH = 5.5) 3.134977 
LogD (pH = 7.4) 3.0817313  Log P 3.1357 
Molar Refractivity 70.684 cm3 Polarizability 30.460754 Å3
Polar Surface Area 71.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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