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948595-07-1 molecular structure
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(2S)-2-[bis(3,5-dimethylphenyl)(methoxy)methyl]pyrrolidine hydrochloride

ChemBase ID: 141370
Molecular Formular: C22H30ClNO
Molecular Mass: 359.9327
Monoisotopic Mass: 359.20159227
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)C(c1cc(cc(c1)C)C)([C@@H]1CCCN1)OC)C.Cl
Canonical SMILES:
COC(c1cc(C)cc(c1)C)(c1cc(C)cc(c1)C)[C@@H]1CCCN1.Cl
InChI:
InChI=1S/C22H29NO.ClH/c1-15-9-16(2)12-19(11-15)22(24-5,21-7-6-8-23-21)20-13-17(3)10-18(4)14-20;/h9-14,21,23H,6-8H2,1-5H3;1H/t21-;/m0./s1
InChIKey:
UEYMCOSCYCPLIC-BOXHHOBZSA-N

Cite this record

CBID:141370 http://www.chembase.cn/molecule-141370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[bis(3,5-dimethylphenyl)(methoxy)methyl]pyrrolidine hydrochloride
IUPAC Traditional name
(2S)-2-[bis(3,5-dimethylphenyl)(methoxy)methyl]pyrrolidine hydrochloride
Synonyms
(S)-2-[Bis(3,5-dimethylphenyl)methoxymethyl]pyrrolidine hydrochloride
(S)-2-[双(3,5-二甲苯基)甲氧基甲基]吡咯烷
CAS Number
948595-07-1
PubChem SID
162235604
PubChem CID
71310621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
669644 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3391633  LogD (pH = 7.4) 2.7256663 
Log P 5.5731587  Molar Refractivity 102.0989 cm3
Polarizability 39.572197 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Optical Purity
enantiomeric excess: ≥99.5% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H29NO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669644 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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