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889944-45-0 molecular structure
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(6-nitroquinolin-2-yl)methanol

ChemBase ID: 806601
Molecular Formular: C10H8N2O3
Molecular Mass: 204.18212
Monoisotopic Mass: 204.05349213
SMILES and InChIs

SMILES:
C(O)c1ccc2c(ccc(c2)[N+](=O)[O-])n1
Canonical SMILES:
OCc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
InChI:
InChI=1S/C10H8N2O3/c13-6-8-2-1-7-5-9(12(14)15)3-4-10(7)11-8/h1-5,13H,6H2
InChIKey:
JDYYLMAWYVNLPY-UHFFFAOYSA-N

Cite this record

CBID:806601 http://www.chembase.cn/molecule-806601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-nitroquinolin-2-yl)methanol
IUPAC Traditional name
(6-nitroquinolin-2-yl)methanol
Synonyms
(6-NITROQUINOLIN-2-YL)METHANOL
CAS Number
889944-45-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24355 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24355 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.126502  H Acceptors
H Donor LogD (pH = 5.5) 1.3836714 
LogD (pH = 7.4) 1.3849899  Log P 1.3850068 
Molar Refractivity 52.5935 cm3 Polarizability 21.257786 Å3
Polar Surface Area 76.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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