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80866-95-1 molecular structure
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3-(1H-pyrrol-1-ylmethyl)pyridine

ChemBase ID: 80970
Molecular Formular: C10H10N2
Molecular Mass: 158.1998
Monoisotopic Mass: 158.08439833
SMILES and InChIs

SMILES:
n1(cccc1)Cc1cnccc1
Canonical SMILES:
c1ccc(cn1)Cn1cccc1
InChI:
InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2
InChIKey:
PJVWPGGKILHMKW-UHFFFAOYSA-N

Cite this record

CBID:80970 http://www.chembase.cn/molecule-80970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-pyrrol-1-ylmethyl)pyridine
IUPAC Traditional name
3-(pyrrol-1-ylmethyl)pyridine
Synonyms
3-(Pyrrol-1-ylmethyl)pyridine
3-(1H-pyrrol-1-ylmethyl)pyridine
3-(吡咯-1-甲基)吡啶
CAS Number
80866-95-1
EC Number
279-598-2
MDL Number
MFCD00006405
PubChem SID
162068089
24851819
PubChem CID
697607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 697607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6116877  LogD (pH = 7.4) 1.7808049 
Log P 1.7836066  Molar Refractivity 48.1692 cm3
Polarizability 18.50777 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-64 °C(lit.) expand Show data source
59-64°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H10N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 197033 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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