Home > Compound List > Compound details
22609-25-2 molecular structure
click picture or here to close

3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid

ChemBase ID: 18151
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
c1(c(c2c(nc1C)cccc2)O)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1c(C)nc2c(c1O)cccc2
InChI:
InChI=1S/C13H13NO3/c1-8-9(6-7-12(15)16)13(17)10-4-2-3-5-11(10)14-8/h2-5H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKey:
BNIWIJDVILLJEO-UHFFFAOYSA-N

Cite this record

CBID:18151 http://www.chembase.cn/molecule-18151.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid
IUPAC Traditional name
3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid
Synonyms
3-(4-Hydroxy-2-methyl-quinolin-3-yl)-propionic acid
3-(4-hydroxy-2-methylquinolin-3-yl)propanoic acid
CAS Number
22609-25-2
MDL Number
MFCD00484435
PubChem SID
160981458
PubChem CID
304603

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.260189  H Acceptors
H Donor LogD (pH = 5.5) 0.7505665 
LogD (pH = 7.4) -0.97147155  Log P 1.793678 
Molar Refractivity 62.4603 cm3 Polarizability 25.337734 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Derivatives & analogs of Natural Compounds 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