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155155-73-0 molecular structure
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(2R,5R)-2,5-diphenylpyrrolidine

ChemBase ID: 135604
Molecular Formular: C16H17N
Molecular Mass: 223.31288
Monoisotopic Mass: 223.13609955
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@H]1CC[C@@H](N1)c1ccccc1
Canonical SMILES:
C1C[C@@H](N[C@H]1c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H17N/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,16-/m1/s1
InChIKey:
NAOGHMNKMJMMNQ-HZPDHXFCSA-N

Cite this record

CBID:135604 http://www.chembase.cn/molecule-135604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5R)-2,5-diphenylpyrrolidine
IUPAC Traditional name
(2R,5R)-2,5-diphenylpyrrolidine
Synonyms
(2R,5R)-Diphenylpyrrolidine
(2R,5R)-2,5-二苯基吡咯烷
CAS Number
155155-73-0
EC Number
200-838-9
MDL Number
MFCD07772441
PubChem SID
162229878
PubChem CID
10966132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688274 external link Add to cart Please log in.
Data Source Data ID
PubChem 10966132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.55756503  LogD (pH = 7.4) 1.1818982 
Log P 3.7813995  Molar Refractivity 70.8 cm3
Polarizability 28.186434 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-52 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Optical Rotation
[α]22/D +118°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
23-24/25-36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C16H17N expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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