Home > Compound List > Compound details
1187933-29-4 molecular structure
click picture or here to close

1-(4-chlorophenyl)azetidine-3-carboxylic acid

ChemBase ID: 797800
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
C1(CN(C1)c1ccc(cc1)Cl)C(=O)O
Canonical SMILES:
OC(=O)C1CN(C1)c1ccc(cc1)Cl
InChI:
InChI=1S/C10H10ClNO2/c11-8-1-3-9(4-2-8)12-5-7(6-12)10(13)14/h1-4,7H,5-6H2,(H,13,14)
InChIKey:
JZXZRZQJWQECTJ-UHFFFAOYSA-N

Cite this record

CBID:797800 http://www.chembase.cn/molecule-797800.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)azetidine-3-carboxylic acid
IUPAC Traditional name
1-(4-chlorophenyl)azetidine-3-carboxylic acid
Synonyms
1-(4-Chloro-phenyl)-azetidine-3-carboxylic acid
CAS Number
1187933-29-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9793 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9793 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0606637  H Acceptors
H Donor LogD (pH = 5.5) 0.7210457 
LogD (pH = 7.4) -0.9474605  Log P 2.1811225 
Molar Refractivity 54.1633 cm3 Polarizability 20.519901 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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