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1190058-21-9 molecular structure
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{2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}boronic acid

ChemBase ID: 806221
Molecular Formular: C14H20BNO4
Molecular Mass: 277.1239
Monoisotopic Mass: 277.14853853
SMILES and InChIs

SMILES:
B(O)(O)c1cc2c(cc1)CCN(C2)C(=O)OC(C)(C)C
Canonical SMILES:
OB(c1ccc2c(c1)CN(CC2)C(=O)OC(C)(C)C)O
InChI:
InChI=1S/C14H20BNO4/c1-14(2,3)20-13(17)16-7-6-10-4-5-12(15(18)19)8-11(10)9-16/h4-5,8,18-19H,6-7,9H2,1-3H3
InChIKey:
CXTSAANSISVIEA-UHFFFAOYSA-N

Cite this record

CBID:806221 http://www.chembase.cn/molecule-806221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}boronic acid
IUPAC Traditional name
2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-ylboronic acid
Synonyms
2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YLBORONIC ACID
CAS Number
1190058-21-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23642 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23642 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.724375  H Acceptors
H Donor LogD (pH = 5.5) 2.2706425 
LogD (pH = 7.4) 2.2509017  Log P 2.2709 
Molar Refractivity 72.1562 cm3 Polarizability 29.440168 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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