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4053-45-6 molecular structure
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5-(chloromethyl)quinolin-8-ol hydrochloride

ChemBase ID: 55010
Molecular Formular: C10H9Cl2NO
Molecular Mass: 230.09056
Monoisotopic Mass: 229.00611927
SMILES and InChIs

SMILES:
c12c(c(ccc2O)CCl)cccn1.Cl
Canonical SMILES:
ClCc1ccc(c2c1cccn2)O.Cl
InChI:
InChI=1S/C10H8ClNO.ClH/c11-6-7-3-4-9(13)10-8(7)2-1-5-12-10;/h1-5,13H,6H2;1H
InChIKey:
BDQGTRWOFVSOQX-UHFFFAOYSA-N

Cite this record

CBID:55010 http://www.chembase.cn/molecule-55010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)quinolin-8-ol hydrochloride
IUPAC Traditional name
5-(chloromethyl)quinolin-8-ol hydrochloride
Synonyms
5-(Chloromethyl)quinolin-8-ol hydrochloride
5-(Chloromethyl)-8-hydroxyquinoline hydrochloride
CAS Number
4053-45-6
10136-57-9
MDL Number
MFCD01790514
PubChem SID
162059773
PubChem CID
12269596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12269596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.826651  H Acceptors
H Donor LogD (pH = 5.5) 2.3762045 
LogD (pH = 7.4) 2.3970757  Log P 2.4145772 
Molar Refractivity 51.8271 cm3 Polarizability 21.203657 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)
Melting Point
294 - 296°C expand Show data source
Hydrophobicity(logP)
2.639 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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