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98818-36-1 molecular structure
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tert-butyl N-(1-oxo-3-phenylpropan-2-yl)carbamate

ChemBase ID: 40545
Molecular Formular: C14H19NO3
Molecular Mass: 249.30556
Monoisotopic Mass: 249.13649347
SMILES and InChIs

SMILES:
C(=O)(NC(C=O)Cc1ccccc1)OC(C)(C)C
Canonical SMILES:
O=CC(Cc1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)
InChIKey:
ZJTYRNPLVNMVPQ-UHFFFAOYSA-N

Cite this record

CBID:40545 http://www.chembase.cn/molecule-40545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1-oxo-3-phenylpropan-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(1-oxo-3-phenylpropan-2-yl)carbamate
Synonyms
tert-Butyl N-(1-benzyl-2-oxoethyl)carbamate
CAS Number
98818-36-1
103127-53-3
MDL Number
MFCD03425726
PubChem SID
162045308
PubChem CID
546317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 546317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.848957  H Acceptors
H Donor LogD (pH = 5.5) 2.411096 
LogD (pH = 7.4) 2.411096  Log P 2.411096 
Molar Refractivity 69.0639 cm3 Polarizability 27.034893 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68 - 70 °C expand Show data source
68-70°C expand Show data source
Storage Condition
Store under N2 at -18°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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