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1260617-02-4 molecular structure
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[(3R,4S)-4-(2-bromophenyl)pyrrolidin-3-yl]methanol

ChemBase ID: 800002
Molecular Formular: C11H14BrNO
Molecular Mass: 256.13896
Monoisotopic Mass: 255.02587607
SMILES and InChIs

SMILES:
C(O)[C@H]1CNC[C@@H]1c1c(cccc1)Br
Canonical SMILES:
OC[C@H]1CNC[C@@H]1c1ccccc1Br
InChI:
InChI=1S/C11H14BrNO/c12-11-4-2-1-3-9(11)10-6-13-5-8(10)7-14/h1-4,8,10,13-14H,5-7H2/t8-,10+/m1/s1
InChIKey:
RJLROOSDSJHJBZ-SCZZXKLOSA-N

Cite this record

CBID:800002 http://www.chembase.cn/molecule-800002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4S)-4-(2-bromophenyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4S)-4-(2-bromophenyl)pyrrolidin-3-yl]methanol
Synonyms
((3R,4S)-4-(2-bromophenyl)pyrrolidin-3-yl)methanol
CAS Number
1260617-02-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15389 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.409661  H Acceptors
H Donor LogD (pH = 5.5) -1.7841594 
LogD (pH = 7.4) -1.4125551  Log P 1.4502994 
Molar Refractivity 60.7253 cm3 Polarizability 23.622929 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

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