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672309-99-8 molecular structure
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tert-butyl N-[4-(4-cyanophenyl)phenyl]carbamate

ChemBase ID: 800954
Molecular Formular: C18H18N2O2
Molecular Mass: 294.34772
Monoisotopic Mass: 294.13682783
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1ccc(cc1)c1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)c1ccc(cc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-16-10-8-15(9-11-16)14-6-4-13(12-19)5-7-14/h4-11H,1-3H3,(H,20,21)
InChIKey:
QGYXCPXPLNAAOY-UHFFFAOYSA-N

Cite this record

CBID:800954 http://www.chembase.cn/molecule-800954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[4-(4-cyanophenyl)phenyl]carbamate
IUPAC Traditional name
tert-butyl N-[4-(4-cyanophenyl)phenyl]carbamate
Synonyms
(4'-Cyano-biphenyl-4-yl)-carbamic acid tert-butyl ester
CAS Number
672309-99-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17115 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17115 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.007004  H Acceptors
H Donor LogD (pH = 5.5) 4.3875284 
LogD (pH = 7.4) 4.3875275  Log P 4.3875284 
Molar Refractivity 87.208 cm3 Polarizability 34.221302 Å3
Polar Surface Area 62.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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