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937795-91-0 molecular structure
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[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methanol

ChemBase ID: 77769
Molecular Formular: C11H17N3O
Molecular Mass: 207.27218
Monoisotopic Mass: 207.13716218
SMILES and InChIs

SMILES:
n1c(cncc1C)N1CC(CCC1)CO
Canonical SMILES:
OCC1CCCN(C1)c1cncc(n1)C
InChI:
InChI=1S/C11H17N3O/c1-9-5-12-6-11(13-9)14-4-2-3-10(7-14)8-15/h5-6,10,15H,2-4,7-8H2,1H3
InChIKey:
OWOMYFSSKZGDBC-UHFFFAOYSA-N

Cite this record

CBID:77769 http://www.chembase.cn/molecule-77769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methanol
IUPAC Traditional name
[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methanol
Synonyms
3-(Hydroxymethyl)-1-(6-methylpyrazin-2-yl)piperidine 95%
[1-(6-methylpyrazin-2-yl)piperid-3-yl]methanol
CAS Number
937795-91-0
MDL Number
MFCD09879916
PubChem SID
162042638
PubChem CID
24229598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.43069  H Acceptors
H Donor LogD (pH = 5.5) 0.19133736 
LogD (pH = 7.4) 0.19198136  Log P 0.19198959 
Molar Refractivity 59.5213 cm3 Polarizability 22.384214 Å3
Polar Surface Area 49.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70.5°C expand Show data source
Storage Warning
Harmful 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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