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100516-88-9 molecular structure
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quinolin-6-ylmethanol

ChemBase ID: 57214
Molecular Formular: C10H9NO
Molecular Mass: 159.18456
Monoisotopic Mass: 159.06841391
SMILES and InChIs

SMILES:
c1(ccc2c(c1)cccn2)CO
Canonical SMILES:
OCc1ccc2c(c1)cccn2
InChI:
InChI=1S/C10H9NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-6,12H,7H2
InChIKey:
YQEJIIUSNDZIGO-UHFFFAOYSA-N

Cite this record

CBID:57214 http://www.chembase.cn/molecule-57214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinolin-6-ylmethanol
IUPAC Traditional name
quinolin-6-ylmethanol
Synonyms
6-quinolinylmethanol
Quinolin-6-ylmethanol
6-Quinolinemethanol
CAS Number
100516-88-9
MDL Number
MFCD03789621
PubChem SID
162061977
PubChem CID
1514385

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.950558  H Acceptors
H Donor LogD (pH = 5.5) 1.328045 
LogD (pH = 7.4) 1.3630832  Log P 1.3635507 
Molar Refractivity 46.7952 cm3 Polarizability 19.451506 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.991 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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