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110529-22-1 molecular structure
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(1S)-2,2-diphenyl-1-(pyrrolidin-2-yl)ethan-1-ol

ChemBase ID: 288271
Molecular Formular: C18H21NO
Molecular Mass: 267.36544
Monoisotopic Mass: 267.1623143
SMILES and InChIs

SMILES:
O[C@@H](C(c1ccccc1)c1ccccc1)C1NCCC1
Canonical SMILES:
O[C@@H](C(c1ccccc1)c1ccccc1)C1CCCN1
InChI:
InChI=1S/C18H21NO/c20-18(16-12-7-13-19-16)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-20H,7,12-13H2/t16?,18-/m1/s1
InChIKey:
VSYNDOLFWJVQNK-UHUGOGIASA-N

Cite this record

CBID:288271 http://www.chembase.cn/molecule-288271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-2,2-diphenyl-1-(pyrrolidin-2-yl)ethan-1-ol
IUPAC Traditional name
(1S)-2,2-diphenyl-1-(pyrrolidin-2-yl)ethanol
Synonyms
(S)-Alpha,Alpha-Diphenylmethylprolinol
CAS Number
110529-22-1
MDL Number
MFCD00145245
PubChem SID
180673802
PubChem CID
71463647

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD17512 Please log in.
Data Source Data ID
PubChem 71463647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.152796  H Acceptors
H Donor LogD (pH = 5.5) -0.08246723 
LogD (pH = 7.4) 0.2074337  Log P 3.1542623 
Molar Refractivity 81.8013 cm3 Polarizability 32.35952 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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