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1000053-23-5 molecular structure
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tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

ChemBase ID: 42830
Molecular Formular: C15H22FN3O2
Molecular Mass: 295.3524832
Monoisotopic Mass: 295.16960518
SMILES and InChIs

SMILES:
C(=O)(N1CCN(c2c(cc(cc2)N)F)CC1)OC(C)(C)C
Canonical SMILES:
Nc1ccc(c(c1)F)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9,17H2,1-3H3
InChIKey:
IULXQAJBODFBAK-UHFFFAOYSA-N

Cite this record

CBID:42830 http://www.chembase.cn/molecule-42830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(4-amino-2-fluorophenyl)tetrahydro-1(2H)-pyrazinecarboxylate
tert-Butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
4-(4-Amino-2-fluorophenyl)piperazine, N1-BOC protected
tert-Butyl 4-(4-aMino-2-fluorophenyl)piperazine-1-carboxylate
4-(4-Boc-piperazin-1-yl)-3-fluoroaniline
CAS Number
1000053-23-5
154590-35-9
MDL Number
MFCD08443960
PubChem SID
162047593
PubChem CID
16203630

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.069084  LogD (pH = 7.4) 2.141326 
Log P 2.1423304  Molar Refractivity 81.1539 cm3
Polarizability 30.0564 Å3 Polar Surface Area 58.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110 - 113 °C expand Show data source
110-113°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
95+% expand Show data source
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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