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154499-13-5 molecular structure
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benzyl (2R)-2-(hydroxymethyl)piperidine-1-carboxylate

ChemBase ID: 161783
Molecular Formular: C14H19NO3
Molecular Mass: 249.30556
Monoisotopic Mass: 249.13649347
SMILES and InChIs

SMILES:
C1CCCN([C@H]1CO)C(=O)OCc1ccccc1
Canonical SMILES:
OC[C@H]1CCCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C14H19NO3/c16-10-13-8-4-5-9-15(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11H2/t13-/m1/s1
InChIKey:
UDGDHNGWPNSYCD-CYBMUJFWSA-N

Cite this record

CBID:161783 http://www.chembase.cn/molecule-161783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2R)-2-(hydroxymethyl)piperidine-1-carboxylate
IUPAC Traditional name
benzyl (2R)-2-(hydroxymethyl)piperidine-1-carboxylate
Synonyms
(2R)-2-(Hydroxymethyl)-1-piperidinecarboxylic Acid Phenylmethyl Ester
(+)-2-(Hydroxymethyl)-1-piperidinecarboxylic Acid Phenylmethyl Ester
(R)-N-Benzyloxycarbonyl-2-piperidinemethanol
CAS Number
154499-13-5
PubChem SID
162255918
PubChem CID
11128697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286330 external link Add to cart
PubChem 11128697 external link
Data Source Data ID Price
TRC
B286330 external link Add to cart Please log in.
Data Source Data ID
PubChem 11128697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.090304  H Acceptors
H Donor LogD (pH = 5.5) 1.9808593 
LogD (pH = 7.4) 1.9808593  Log P 1.9808593 
Molar Refractivity 68.6 cm3 Polarizability 26.851816 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)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286330 external link
Intermediate for the preparation of 1-hydroxyalkyl-3-phenylthioureas as HDL- and Apo A-I-elevating agents.

REFERENCES

REFERENCES

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  • • Coppola, G., Bioorg. Med. Chem. Lett., 12, 2439 (2002)
  • • Coppola, G., et al.: Bioorg. Med. Chem. Lett., 15, 809 (2005).
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PATENTS

PATENTS

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INTERNET

INTERNET

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