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110529-22-1 molecular structure
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[(2S)-1-methylpyrrolidin-2-yl]diphenylmethanol

ChemBase ID: 74420
Molecular Formular: C18H21NO
Molecular Mass: 267.36544
Monoisotopic Mass: 267.1623143
SMILES and InChIs

SMILES:
N1(CCC[C@H]1C(c1ccccc1)(c1ccccc1)O)C
Canonical SMILES:
CN1CCC[C@H]1C(c1ccccc1)(c1ccccc1)O
InChI:
InChI=1S/C18H21NO/c1-19-14-8-13-17(19)18(20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,20H,8,13-14H2,1H3/t17-/m0/s1
InChIKey:
XIJAGFLYYNXCAB-KRWDZBQOSA-N

Cite this record

CBID:74420 http://www.chembase.cn/molecule-74420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-1-methylpyrrolidin-2-yl]diphenylmethanol
IUPAC Traditional name
[(2S)-1-methylpyrrolidin-2-yl]diphenylmethanol
Synonyms
(S)-α,α-Diphenyl-N-methyl-2-pyrrolidinemethanol
α,α-Diphenyl-N-methyl-L-prolinol
(S)-alpha,alpha-Diphenyl-1-methylpyrrolidine-2-methanol
alpha,alpha-Diphenyl-N-methyl-L-prolinol
[(2S)-1-Methylpyrrolidin-2-yl](diphenyl)methanol
alpha,alpha-Diphenyl-N-methyl-L-prolinol
(2S)-2-[Hydroxy(diphenyl)methyl]-1-methylpyrrolidine
(S)-α,α-二苯基-N-甲基-2-吡咯烷甲醇
α,α-二苯基-N-甲基-L-脯氨醇
alpha,alpha-二苯基-N-甲基-L-脯氨醇
CAS Number
110529-22-1
MDL Number
MFCD00145245
Beilstein Number
4749387
PubChem SID
24866974
162039339
PubChem CID
853009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 853009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 32.432354 Å3 Polar Surface Area 23.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 12.874183  H Acceptors
H Donor LogD (pH = 5.5) -0.13964182 
LogD (pH = 7.4) 1.099881  Log P 3.2593944 
Molar Refractivity 82.4776 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-69°C expand Show data source
66-72 °C expand Show data source
Optical Rotation
[α]20/D +55±3°, c = 1% in chloroform stab. with amylenes expand Show data source
+52 (c=1 in chloroform) 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
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
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
≥96.0% (sum of enantiomers, GC) expand Show data source
97%, ee 99+% expand Show data source
Empirical Formula (Hill Notation)
C18H21NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 43119 external link
Other Notes
Ligand employed in the enantioselective addition of dialkylzincs to carbonyls1,2,3,4
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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