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657409-24-0 molecular structure
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tert-butyl N-[(3-amino-4-fluorophenyl)methyl]carbamate

ChemBase ID: 804720
Molecular Formular: C12H17FN2O2
Molecular Mass: 240.2739832
Monoisotopic Mass: 240.12740601
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)Cc1cc(c(cc1)F)N
Canonical SMILES:
O=C(OC(C)(C)C)NCc1ccc(c(c1)N)F
InChI:
InChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)10(14)6-8/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKey:
ZESPVVPBNKPRRE-UHFFFAOYSA-N

Cite this record

CBID:804720 http://www.chembase.cn/molecule-804720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3-amino-4-fluorophenyl)methyl]carbamate
IUPAC Traditional name
tert-butyl N-[(3-amino-4-fluorophenyl)methyl]carbamate
Synonyms
TERT-BUTYL 3-AMINO-4-FLUOROBENZYLCARBAMATE
CAS Number
657409-24-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21875 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21875 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.860899  H Acceptors
H Donor LogD (pH = 5.5) 1.9045591 
LogD (pH = 7.4) 1.9048834  Log P 1.9048877 
Molar Refractivity 64.3212 cm3 Polarizability 24.117733 Å3
Polar Surface Area 64.35 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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