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1260591-01-2 molecular structure
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(3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid

ChemBase ID: 800001
Molecular Formular: C11H12BrNO2
Molecular Mass: 270.12248
Monoisotopic Mass: 269.00514063
SMILES and InChIs

SMILES:
N1C[C@@H]([C@H](C1)c1c(cccc1)Br)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CNC[C@@H]1c1ccccc1Br
InChI:
InChI=1S/C11H12BrNO2/c12-10-4-2-1-3-7(10)8-5-13-6-9(8)11(14)15/h1-4,8-9,13H,5-6H2,(H,14,15)/t8-,9+/m1/s1
InChIKey:
YRGSCRAWFNNSIP-BDAKNGLRSA-N

Cite this record

CBID:800001 http://www.chembase.cn/molecule-800001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
Synonyms
(3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
CAS Number
1260591-01-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15388 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5763006  H Acceptors
H Donor LogD (pH = 5.5) -0.6128171 
LogD (pH = 7.4) -0.6125542  Log P -0.6124641 
Molar Refractivity 60.5097 cm3 Polarizability 23.675957 Å3
Polar Surface Area 49.33 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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