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857284-20-9 molecular structure
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tert-butyl 4-[5-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate

ChemBase ID: 93019
Molecular Formular: C15H23N3O3
Molecular Mass: 293.36142
Monoisotopic Mass: 293.17394161
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CCN(c2ncc(cc2)CO)CC1
Canonical SMILES:
OCc1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H23N3O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)10-16-13/h4-5,10,19H,6-9,11H2,1-3H3
InChIKey:
QKCHWJYIPFBVRD-UHFFFAOYSA-N

Cite this record

CBID:93019 http://www.chembase.cn/molecule-93019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[5-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[5-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate
Synonyms
tert-butyl 4-[5-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate
N4-[5-(Hydroxymethyl)pyrid-2-yl]piperazine, N1-BOC protected 97%
tert-Butyl 4-[5-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate
CAS Number
857284-20-9
MDL Number
MFCD08060526
PubChem SID
162079717
PubChem CID
7537576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7537576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.84158  H Acceptors
H Donor LogD (pH = 5.5) 0.87215775 
LogD (pH = 7.4) 1.4222072  Log P 1.4379897 
Molar Refractivity 81.2096 cm3 Polarizability 30.79581 Å3
Polar Surface Area 65.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
112-115°C 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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