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68104-57-4 molecular structure
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5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol

ChemBase ID: 170865
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
c1cc(ncc1C1=CCCN1C)O
Canonical SMILES:
Oc1ccc(cn1)C1=CCCN1C
InChI:
InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)
InChIKey:
LWGKCPAYDQWMMS-UHFFFAOYSA-N

Cite this record

CBID:170865 http://www.chembase.cn/molecule-170865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol
IUPAC Traditional name
5-(1-methyl-4,5-dihydropyrrol-2-yl)pyridin-2-ol
Synonyms
5-(4,5-Dihydro-1-methyl-1H-pyrrol-2-yl)-2(1H)-pyridinone
5-(1-Methyl-2-pyrrolin-2-yl)-2-pyridinol
6-Hydroxy-N-methyl Myosmine
CAS Number
68104-57-4
PubChem SID
164226775
PubChem CID
52944012

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H947990 external link Add to cart
PubChem 52944012 external link
Data Source Data ID Price
TRC
H947990 external link Add to cart Please log in.
Data Source Data ID
PubChem 52944012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.397701  H Acceptors
H Donor LogD (pH = 5.5) -0.85578936 
LogD (pH = 7.4) 0.7753953  Log P 1.1211703 
Molar Refractivity 53.4428 cm3 Polarizability 19.478622 Å3
Polar Surface Area 36.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H947990 external link
An intermediate in Nicotine (N412420) metabolism.

REFERENCES

REFERENCES

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  • • Hochstein, L.I., et al.: J. Biol. Chem., 235, 795 (1960)
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PATENTS

PATENTS

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INTERNET

INTERNET

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