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118971-03-2 molecular structure
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(2S)-2-(methoxydiphenylmethyl)pyrrolidine

ChemBase ID: 139824
Molecular Formular: C18H21NO
Molecular Mass: 267.36544
Monoisotopic Mass: 267.1623143
SMILES and InChIs

SMILES:
COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
Canonical SMILES:
COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
InChI:
InChI=1S/C18H21NO/c1-20-18(17-13-8-14-19-17,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,19H,8,13-14H2,1H3/t17-/m0/s1
InChIKey:
CGUGCZSRPDCLBT-KRWDZBQOSA-N

Cite this record

CBID:139824 http://www.chembase.cn/molecule-139824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(methoxydiphenylmethyl)pyrrolidine
IUPAC Traditional name
(2S)-2-(methoxydiphenylmethyl)pyrrolidine
Synonyms
(S)-2-(Methoxydiphenylmethyl)pyrrolidine
(S)-2-(甲氧基二苯甲基)吡咯烷
CAS Number
118971-03-2
MDL Number
MFCD09750440
PubChem SID
24885069
162234072
PubChem CID
11694649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
670197 external link Add to cart Please log in.
Data Source Data ID
PubChem 11694649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2872073  LogD (pH = 7.4) 0.72502875 
Log P 3.519473  Molar Refractivity 81.9341 cm3
Polarizability 32.508255 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% (HPLC) expand Show data source
Optical Purity
ee: ≥99.5% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C18H21NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670197 external link
Packaging
100, 500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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