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867141-54-6 molecular structure
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(2,3-dimethylpyridin-4-yl)methanol

ChemBase ID: 815452
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
C(O)c1c(c(ncc1)C)C
Canonical SMILES:
OCc1ccnc(c1C)C
InChI:
InChI=1S/C8H11NO/c1-6-7(2)9-4-3-8(6)5-10/h3-4,10H,5H2,1-2H3
InChIKey:
NBNDAPGHKFZYIA-UHFFFAOYSA-N

Cite this record

CBID:815452 http://www.chembase.cn/molecule-815452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dimethylpyridin-4-yl)methanol
IUPAC Traditional name
(2,3-dimethylpyridin-4-yl)methanol
Synonyms
(2,3-dimethylpyridin-4-yl)methanol
CAS Number
867141-54-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37760 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37760 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.874431  H Acceptors
H Donor LogD (pH = 5.5) -0.055179056 
LogD (pH = 7.4) 0.6090261  Log P 0.63301516 
Molar Refractivity 40.3497 cm3 Polarizability 15.411621 Å3
Polar Surface Area 33.12 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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