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454713-45-2 molecular structure
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tert-butyl N-(naphthalen-2-yl)carbamate

ChemBase ID: 162621
Molecular Formular: C15H17NO2
Molecular Mass: 243.30098
Monoisotopic Mass: 243.12592879
SMILES and InChIs

SMILES:
c1cccc2c1cc(cc2)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc2c(c1)cccc2
InChI:
InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,16,17)
InChIKey:
AZFIXUGFEFRFQJ-UHFFFAOYSA-N

Cite this record

CBID:162621 http://www.chembase.cn/molecule-162621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(naphthalen-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(naphthalen-2-yl)carbamate
Synonyms
N-2-Naphthalenylcarbamic Acid 1,1-Dimethylethyl Ester
tert-Butyl (2-Naphthyl)carbamate
N-Boc-2-naphthylamine
CAS Number
454713-45-2
PubChem SID
162256756
PubChem CID
17231973

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B657980 external link Add to cart
PubChem 17231973 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 17231973 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.95647  H Acceptors
H Donor LogD (pH = 5.5) 3.8736837 
LogD (pH = 7.4) 3.8736825  Log P 3.8736837 
Molar Refractivity 72.8004 cm3 Polarizability 28.959023 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B657980 external link
Used for the synthesis of biphenyl-carbamate, the most active analog of Rhazinilam, an antitumor agent.

REFERENCES

REFERENCES

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  • • Lyon, R., et al.: J. Pharm. Sci., 62, 218 (1973)
  • • David, B., et al.: Bioorg. Med. Chem. Lett., 7, 2155 (1973)
  • • Dupont, C., et al.: Bioorg. Med. Chem., 7, 2961 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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