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131747-58-5 molecular structure
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(5-nitropyridin-3-yl)methanol

ChemBase ID: 89831
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
[N+](=O)(c1cncc(c1)CO)[O-]
Canonical SMILES:
OCc1cncc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O3/c9-4-5-1-6(8(10)11)3-7-2-5/h1-3,9H,4H2
InChIKey:
DIFGWCYSGJFWDL-UHFFFAOYSA-N

Cite this record

CBID:89831 http://www.chembase.cn/molecule-89831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-nitropyridin-3-yl)methanol
IUPAC Traditional name
(5-nitropyridin-3-yl)methanol
Synonyms
(5-Nitropyridin-3-yl)methanol
alpha-Hydroxy-5-nitro-3-picoline
3-(Hydroxymethyl)-5-nitropyridine
CAS Number
131747-58-5
PubChem SID
162076686
PubChem CID
14761466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR54374 external link Add to cart Please log in.
Data Source Data ID
PubChem 14761466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.314455  H Acceptors
H Donor LogD (pH = 5.5) -0.07179781 
LogD (pH = 7.4) -0.07179231  Log P -0.071792185 
Molar Refractivity 38.0417 cm3 Polarizability 13.858745 Å3
Polar Surface Area 78.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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