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1260587-90-3 molecular structure
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[(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanol

ChemBase ID: 799954
Molecular Formular: C11H13F2NO
Molecular Mass: 213.2238264
Monoisotopic Mass: 213.09652048
SMILES and InChIs

SMILES:
C(O)[C@H]1CNC[C@@H]1c1c(cc(cc1)F)F
Canonical SMILES:
OC[C@H]1CNC[C@@H]1c1ccc(cc1F)F
InChI:
InChI=1S/C11H13F2NO/c12-8-1-2-9(11(13)3-8)10-5-14-4-7(10)6-15/h1-3,7,10,14-15H,4-6H2/t7-,10+/m1/s1
InChIKey:
RPOGWKVCVIFOII-XCBNKYQSSA-N

Cite this record

CBID:799954 http://www.chembase.cn/molecule-799954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanol
Synonyms
((3R,4S)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)methanol
CAS Number
1260587-90-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15341 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15341 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.40957  H Acceptors
H Donor LogD (pH = 5.5) -2.2642376 
LogD (pH = 7.4) -1.7973651  Log P 0.9669506 
Molar Refractivity 53.5353 cm3 Polarizability 20.266914 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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