Home > Compound List > Compound details
82138-56-5 molecular structure
click picture or here to close

3-(5-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid

ChemBase ID: 17135
Molecular Formular: C10H9ClN2O2
Molecular Mass: 224.64366
Monoisotopic Mass: 224.03525522
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)Cl)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1nc2c([nH]1)ccc(c2)Cl
InChI:
InChI=1S/C10H9ClN2O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
InChIKey:
LPODEKMPICKOID-UHFFFAOYSA-N

Cite this record

CBID:17135 http://www.chembase.cn/molecule-17135.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid
IUPAC Traditional name
3-(5-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid
Synonyms
3-(5-Chloro-1H-benzoimidazol-2-yl)-propionic acid
3-(5-chloro-1H-benzo[d]imidazol-2-yl)propanoic acid
3-(6-Chloro-1H-benzoimidazol-2-yl)-propionic acid
CAS Number
82138-56-5
MDL Number
MFCD06753442
MFCD07186400
PubChem SID
160980442
PubChem CID
6484140

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9506848  H Acceptors
H Donor LogD (pH = 5.5) 0.25864246 
LogD (pH = 7.4) -1.2758832  Log P 0.51052934 
Molar Refractivity 55.1073 cm3 Polarizability 22.562376 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.799 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% 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