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108166-03-6 molecular structure
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2-methylquinoline-6-carbaldehyde

ChemBase ID: 92943
Molecular Formular: C11H9NO
Molecular Mass: 171.19526
Monoisotopic Mass: 171.06841391
SMILES and InChIs

SMILES:
n1c(ccc2cc(ccc12)C=O)C
Canonical SMILES:
O=Cc1ccc2c(c1)ccc(n2)C
InChI:
InChI=1S/C11H9NO/c1-8-2-4-10-6-9(7-13)3-5-11(10)12-8/h2-7H,1H3
InChIKey:
WAPQHBBEWPVBTO-UHFFFAOYSA-N

Cite this record

CBID:92943 http://www.chembase.cn/molecule-92943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylquinoline-6-carbaldehyde
IUPAC Traditional name
2-methylquinoline-6-carbaldehyde
Synonyms
2-methyl-6-quinolinecarbaldehyde
2-Methylquinoline-6-carbaldehyde
6-Formyl-2-methylquinoline
2-Methylquinoline-6-carboxaldehyde 97%
CAS Number
108166-03-6
MDL Number
MFCD08060502
PubChem SID
162079641
PubChem CID
7537486

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.895265  LogD (pH = 7.4) 1.9736725 
Log P 1.9747729  Molar Refractivity 51.1548 cm3
Polarizability 20.649208 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-99°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
Purity
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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