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Molecule
ID:69613
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₆N₄
Molecular Mass
158.16004
Exact Mass
158.05924621
Charge
0
InChI
InChI=1S/C8H6N4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h1-6H
InChIKey
HKOAFLAGUQUJQG-UHFFFAOYSA-N
Canonic Smiles
c1cnc(nc1)c1ncccn1
Isomeric Smiles
c1(ncccn1)c1ncccn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1709169
LogD (pH = 7.4)
1.1709172
Log P
1.1709172
Molar Refractivity
65.0726
Polarizability
16.373837
Polar Surface Area
51.56
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
Data Source
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Academic Data
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Names and Identifiers
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Synonyms
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IUPAC name
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IUPAC Traditional name
Registration numbers
Properties
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Safety Information
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Product Information
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Physical Property
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Academic Data
PubChem
123444
Commercial Catalog
Sigma Aldrich
510556
Matrix Scientific
075105
Bide Pharmatech
BD64271
Alfa Aesar
L01190
Names and Identifiers
Synonyms
2,2'-Bipyrimidine
2,2′-联嘧啶
2,2′-Bipyrimidine
2,2′-Dipyrimidyl
2,2′-二嘧啶
2,2'-二嘧啶
2,2'-Bipyrimidine
IUPAC name
2-(pyrimidin-2-yl)pyrimidine
IUPAC Traditional name
2-(pyrimidin-2-yl)pyrimidine
Registration numbers
MDL Number
MFCD00014600
PubChem CID
123444
PubChem SID
24873511
162035339
EC Number
252-137-2
CAS Number
34671-83-5
Beilstein Number
607396
Properties
Safety Information
Storage Warning
IRRITANT
Source
TSCA Listed
false
Source
否
Source
MSDS Link
Download link
Source
Download link
Source
GHS Signal Word
Warning
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
European Hazard Symbols
Irritant (Xi)
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H315
-
H319
Source
Risk Statements
36/37/38
Source
36/38
Source
German water hazard class
3
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P280
-
P305+P351+P338
-
P302+P352
-
P321
-
P362
-
P332+P313
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Safety Statements
26
-
36
Source
26
Source
Product Information
Purity
95+%
Source
97%
Source
96%
Source
Empirical Formula (Hill Notation)
C8H6N4
Source
Physical Property
Melting Point
112-116 °C(lit.)
Source
112-116°C
Source
Molecule Details
Sigma Aldrich
510556
Packaging
1 g in glass bottle
References
PubChem Literature
From Data Sources
•
Versatile chelating ligand, complexing with, for example, copper, rare earth and platinum group metals.
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
PubChem CID
•
PubChem SID
•
EC Number
•
CAS Number
•
Beilstein Number
Irritant (Xi)