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857283-66-0 molecular structure
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tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

ChemBase ID: 91204
Molecular Formular: C15H24N2O3S
Molecular Mass: 312.42766
Monoisotopic Mass: 312.15076364
SMILES and InChIs

SMILES:
n1c(C2CCN(CC2)C(=O)OC(C)(C)C)sc(c1C)CO
Canonical SMILES:
OCc1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H24N2O3S/c1-10-12(9-18)21-13(16-10)11-5-7-17(8-6-11)14(19)20-15(2,3)4/h11,18H,5-9H2,1-4H3
InChIKey:
YNLQKGMVENCCLE-UHFFFAOYSA-N

Cite this record

CBID:91204 http://www.chembase.cn/molecule-91204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
Synonyms
tert-Butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
1-(tert-Butoxycarbonyl)-4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine
4-[5-(Hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]piperidine, N1-BOC protected
tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate
CAS Number
857283-66-0
MDL Number
MFCD07368658
PubChem SID
162077908
PubChem CID
7164575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7164575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.084538  H Acceptors
H Donor LogD (pH = 5.5) 1.6382463 
LogD (pH = 7.4) 1.6383328  Log P 1.638334 
Molar Refractivity 82.3253 cm3 Polarizability 31.961811 Å3
Polar Surface Area 62.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-153°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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