Home > Compound List > Compound details
18085-40-0 molecular structure
click picture or here to close

1-benzylazetidine-2-carboxylic acid

ChemBase ID: 91373
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
N1(C(CC1)C(=O)O)Cc1ccccc1
Canonical SMILES:
OC(=O)C1CCN1Cc1ccccc1
InChI:
InChI=1S/C11H13NO2/c13-11(14)10-6-7-12(10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKey:
WHUOCTPLGJOLFL-UHFFFAOYSA-N

Cite this record

CBID:91373 http://www.chembase.cn/molecule-91373.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylazetidine-2-carboxylic acid
IUPAC Traditional name
1-benzylazetidine-2-carboxylic acid
Synonyms
1-Benzylazetane-2-carboxylic acid
1-Benzylazetidine-2-carboxylic acid
1-Benzyl-azetidine-2-carboxylic acid
CAS Number
18085-40-0
MDL Number
MFCD04038976
PubChem SID
162078072
PubChem CID
288936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 288936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6736771  H Acceptors
H Donor LogD (pH = 5.5) -1.2346716 
LogD (pH = 7.4) -1.240053  Log P -1.2347403 
Molar Refractivity 53.327 cm3 Polarizability 20.839527 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176 - 178°C expand Show data source
Hydrophobicity(logP)
-0.328 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
96% 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