Home > Compound List > Compound details
1260610-06-7 molecular structure
click picture or here to close

[(3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol

ChemBase ID: 800025
Molecular Formular: C11H14BrNO
Molecular Mass: 256.13896
Monoisotopic Mass: 255.02587607
SMILES and InChIs

SMILES:
C(O)[C@H]1CNC[C@@H]1c1ccc(cc1)Br
Canonical SMILES:
OC[C@H]1CNC[C@@H]1c1ccc(cc1)Br
InChI:
InChI=1S/C11H14BrNO/c12-10-3-1-8(2-4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11-/m1/s1
InChIKey:
ZSRDUHBUWUQNBM-MWLCHTKSSA-N

Cite this record

CBID:800025 http://www.chembase.cn/molecule-800025.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
Synonyms
((3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl)methanol
CAS Number
1260610-06-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15413 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15413 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.409718  H Acceptors
H Donor LogD (pH = 5.5) -1.7854156 
LogD (pH = 7.4) -1.4570426  Log P 1.4502994 
Molar Refractivity 60.7253 cm3 Polarizability 23.621473 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

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