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158985-37-6 molecular structure
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tert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate

ChemBase ID: 77273
Molecular Formular: C16H24N2O3
Molecular Mass: 292.37336
Monoisotopic Mass: 292.17869264
SMILES and InChIs

SMILES:
N1(CCN(c2ccc(cc2)CO)CC1)C(=O)OC(C)(C)C
Canonical SMILES:
OCc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,19H,8-12H2,1-3H3
InChIKey:
PXKYXTXYWJKTSQ-UHFFFAOYSA-N

Cite this record

CBID:77273 http://www.chembase.cn/molecule-77273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate
Synonyms
4-[4-(Hydroxymethyl)phenyl]piperazine, N1-BOC protected
tert-Butyl 4-[4-(hydroxymethyl)phenyl]piperazine-1-carboxylate
4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzyl alcohol
tert-butyl 4-[4-(hydroxymethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate
CAS Number
158985-37-6
MDL Number
MFCD06411543
PubChem SID
162042146
PubChem CID
2795510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.1435585  H Acceptors
H Donor LogD (pH = 5.5) 2.059026 
LogD (pH = 7.4) 2.061177  Log P 2.0612047 
Molar Refractivity 83.053 cm3 Polarizability 31.674887 Å3
Polar Surface Area 53.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-110°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
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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