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445441-74-7 molecular structure
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1-methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-ol

ChemBase ID: 53094
Molecular Formular: C15H20N2O
Molecular Mass: 244.3321
Monoisotopic Mass: 244.15756327
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(cn2C)C1CCN(CC1)C)O
Canonical SMILES:
CN1CCC(CC1)c1cn(c2c1cc(O)cc2)C
InChI:
InChI=1S/C15H20N2O/c1-16-7-5-11(6-8-16)14-10-17(2)15-4-3-12(18)9-13(14)15/h3-4,9-11,18H,5-8H2,1-2H3
InChIKey:
DSJITLRFLSAQBQ-UHFFFAOYSA-N

Cite this record

CBID:53094 http://www.chembase.cn/molecule-53094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
IUPAC Traditional name
1-methyl-3-(1-methylpiperidin-4-yl)indol-5-ol
Synonyms
1-Methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
CAS Number
445441-74-7
MDL Number
MFCD14708231
PubChem SID
162057857
PubChem CID
17980124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057846 external link Add to cart Please log in.
Data Source Data ID
PubChem 17980124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.730745  H Acceptors
H Donor LogD (pH = 5.5) -0.7930589 
LogD (pH = 7.4) 0.7153896  Log P 1.9754701 
Molar Refractivity 74.7378 cm3 Polarizability 29.70987 Å3
Polar Surface Area 28.4 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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