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22348-32-9 molecular structure
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diphenyl(2R)-pyrrolidin-2-ylmethanol

ChemBase ID: 66956
Molecular Formular: C17H19NO
Molecular Mass: 253.33886
Monoisotopic Mass: 253.14666423
SMILES and InChIs

SMILES:
N1[C@H](CCC1)C(O)(c1ccccc1)c1ccccc1
Canonical SMILES:
OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1
InChI:
InChI=1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m1/s1
InChIKey:
OGCGXUGBDJGFFY-MRXNPFEDSA-N

Cite this record

CBID:66956 http://www.chembase.cn/molecule-66956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diphenyl(2R)-pyrrolidin-2-ylmethanol
IUPAC Traditional name
diphenyl(2R)-pyrrolidin-2-ylmethanol
Synonyms
(R)-(+)-a,a-Diphenyl-2-pyrrolidinemethanol
(R)-(+)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol
(R)-(+)-alpha,alpha-Diphenylprolinol
(R)-α,α-Diphenyl-2-pyrrolidinemethanol
α,α-Diphenyl-D-prolinol
(R)-(+)-Alpha,alpha-Diphenyl-2-pyrrolidinemethanol
α,α-Diphenyl-D-prolinol
(R)-2-(Diphenylhydroxymethyl)pyrrolidine
(R)-(+)-α,α-Diphenyl-2-pyrrolidinemethanol
(R)-α,α-二苯基-2-吡咯烷甲醇
α,α-二苯基-D-脯氨醇
(R)-2-(二苯基羟甲基)吡咯烷
(R)-(+)-α,α-二苯基脯氨醇
CAS Number
22348-32-9
MDL Number
MFCD00077754
Beilstein Number
4353363
PubChem SID
24863890
162032692
PubChem CID
7045371

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.901563  H Acceptors
H Donor LogD (pH = 5.5) -0.35732114 
LogD (pH = 7.4) 0.039381664  Log P 2.8763463 
Molar Refractivity 77.1829 cm3 Polarizability 30.58561 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-78°C expand Show data source
77-80 °C expand Show data source
77-80 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +69±3°, c = 3% in chloroform expand Show data source
[α]20/D +69°, c = 3 in chloroform expand Show data source
+57.5 (c=3 in methanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Optical Purity
enantiomeric ratio: ≥99.5:0.5 (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H19NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 382337 external link
Packaging
1, 5 g in glass bottle
100 mg in glass bottle
Application
Used to prepare the corresponding oxazaborolidines for the borane-mediated asymmetric reduction of ketones.1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chiral precursor for the asymmetric reduction of ketones, see following entry.
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PATENTS

PATENTS

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INTERNET

INTERNET

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