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15031-77-3 molecular structure
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2-(pyridin-3-yl)propan-2-ol

ChemBase ID: 88802
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
n1cc(ccc1)C(O)(C)C
Canonical SMILES:
CC(c1cccnc1)(O)C
InChI:
InChI=1S/C8H11NO/c1-8(2,10)7-4-3-5-9-6-7/h3-6,10H,1-2H3
InChIKey:
QYTIJLGACUHBPY-UHFFFAOYSA-N

Cite this record

CBID:88802 http://www.chembase.cn/molecule-88802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-3-yl)propan-2-ol
IUPAC Traditional name
2-(pyridin-3-yl)propan-2-ol
Synonyms
2-(Pyridin-3-yl)propan-2-ol
3-(2-Hydroxyprop-2-yl)pyridine
CAS Number
15031-77-3
PubChem SID
162075708
PubChem CID
10725403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 10725403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.366682  H Acceptors
H Donor LogD (pH = 5.5) 0.63042617 
LogD (pH = 7.4) 0.684627  Log P 0.68537533 
Molar Refractivity 39.774 cm3 Polarizability 15.565246 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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