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123855-51-6 molecular structure
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tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate

ChemBase ID: 41730
Molecular Formular: C11H21NO3
Molecular Mass: 215.28934
Monoisotopic Mass: 215.15214354
SMILES and InChIs

SMILES:
C(=O)(N1CCC(CC1)CO)OC(C)(C)C
Canonical SMILES:
OCC1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h9,13H,4-8H2,1-3H3
InChIKey:
CTEDVGRUGMPBHE-UHFFFAOYSA-N

Cite this record

CBID:41730 http://www.chembase.cn/molecule-41730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(hydroxymethyl)tetrahydro-1(2H)-pyridinecarboxylate
tert-Butyl 4-(hydroxymethyl)piperidine-1-carboxylate
1-(tert-Butoxycarbonyl)-4-(hydroxymethyl)piperidine
4-(Hydroxymethyl)piperidine, N-BOC protected 97%
tert-butyl 4-(Hydroxymethyl)piperidine-1-carboxylate
N-tert-Butyloxycarbonyl-4-piperidinemethanol
N-Boc-4-piperidinemethanol
4-(Hydroxymethyl)piperidine, N-BOC protected 90%
N-Boc-4-piperidinemethanol
N-tert-Butoxycarbonyl-4-piperidinemethanol
1-Boc-4-piperidinemethanol
N-(tert-Butoxycarbonyl)-4-piperidinemethanol
N-叔丁氧羰基-4-哌啶甲醇
N-Boc-4-哌啶甲醇
1-Boc-4-哌啶甲醇
CAS Number
123855-51-6
MDL Number
MFCD02094488
PubChem SID
24879512
162046493
PubChem CID
2764081

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.467144  H Acceptors
H Donor LogD (pH = 5.5) 0.8689749 
LogD (pH = 7.4) 0.8689749  Log P 0.8689749 
Molar Refractivity 58.2308 cm3 Polarizability 22.806097 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69 - 73 °C expand Show data source
77 - 79°C expand Show data source
78-82 °C(lit.) expand Show data source
78-82°C expand Show data source
78-82°C expand Show data source
Partition Coefficient
1.361 expand Show data source
Hydrophobicity(logP)
1.4 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H21NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556017 external link
Application
Involved in the synthesis of bradycardic agents.1
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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