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529486-26-8 molecular structure
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(2S)-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]pyrrolidine-2-carboxamide

ChemBase ID: 140576
Molecular Formular: C19H22N2O2
Molecular Mass: 310.39018
Monoisotopic Mass: 310.16812795
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H]([C@H](c1ccccc1)O)NC(=O)[C@@H]1CCCN1
Canonical SMILES:
O=C([C@@H]1CCCN1)N[C@H]([C@H](c1ccccc1)O)c1ccccc1
InChI:
InChI=1S/C19H22N2O2/c22-18(15-10-5-2-6-11-15)17(14-8-3-1-4-9-14)21-19(23)16-12-7-13-20-16/h1-6,8-11,16-18,20,22H,7,12-13H2,(H,21,23)/t16-,17-,18-/m0/s1
InChIKey:
JVOUIFUIIPEWLM-BZSNNMDCSA-N

Cite this record

CBID:140576 http://www.chembase.cn/molecule-140576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S)-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]pyrrolidine-2-carboxamide
Synonyms
(2S,1′S, 2′S)-Pyrrolidine-2-carboxylic acid (2-hydroxy-1,2-diphenyl-ethyl)amide
(2S)-N-[(1S,2S)-2-Hydroxy-1,2-diphenylethyl]-2-pyrrolidinecarboxamide
(2S,1′S,2′S)-吡咯烷-2-羧酸(2-羟基-1,2-二苯基-乙基)酰胺
(2S)-N-[(1S,2S)-2-羟基-1,2-二苯乙基]-2-吡咯烷甲酰胺
CAS Number
529486-26-8
MDL Number
MFCD10000880
PubChem SID
162234819
PubChem CID
11243841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
671193 external link Add to cart Please log in.
Data Source Data ID
PubChem 11243841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.977798  H Acceptors
H Donor LogD (pH = 5.5) -1.0081155 
LogD (pH = 7.4) -0.15052922  Log P 2.1979704 
Molar Refractivity 89.6411 cm3 Polarizability 35.438564 Å3
Polar Surface Area 61.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-131 °C expand Show data source
Optical Rotation
[α]/D -25±2°, c = 2 in ethanol expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/25-50 expand Show data source
Safety Statements
45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H331-H400 expand Show data source
GHS Precautionary statements
P261-P273-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C19H22N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 671193 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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