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5622-34-4 molecular structure
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2-(quinolin-6-yl)acetic acid

ChemBase ID: 70606
Molecular Formular: C11H9NO2
Molecular Mass: 187.19466
Monoisotopic Mass: 187.06332853
SMILES and InChIs

SMILES:
C(=O)(Cc1cc2cccnc2cc1)O
Canonical SMILES:
OC(=O)Cc1ccc2c(c1)cccn2
InChI:
InChI=1S/C11H9NO2/c13-11(14)7-8-3-4-10-9(6-8)2-1-5-12-10/h1-6H,7H2,(H,13,14)
InChIKey:
CFVILHFXMRQYSG-UHFFFAOYSA-N

Cite this record

CBID:70606 http://www.chembase.cn/molecule-70606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(quinolin-6-yl)acetic acid
IUPAC Traditional name
quinolin-6-ylacetic acid
Synonyms
2-(Quinolin-6-yl)acetic acid
CAS Number
5622-34-4
MDL Number
MFCD07776794
PubChem SID
162036321
PubChem CID
11788709

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.078044  H Acceptors
H Donor LogD (pH = 5.5) 0.5361189 
LogD (pH = 7.4) -1.1722711  Log P 1.0677384 
Molar Refractivity 51.2869 cm3 Polarizability 21.136574 Å3
Polar Surface Area 50.19 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
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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