Home > Compound List > Compound details
1047651-83-1 molecular structure
click picture or here to close

(3S,4R)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid

ChemBase ID: 799995
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+/m0/s1
InChIKey:
YRGSCRAWFNNSIP-DTWKUNHWSA-N

Cite this record

CBID:799995 http://www.chembase.cn/molecule-799995.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
Synonyms
(3S,4R)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
CAS Number
1047651-83-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15382 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15382 external link Add to cart Please log in.
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle