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Molecule
ID:65740
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₅H₆BrN₃
Molecular Mass
188.02524
Exact Mass
186.97450921
Charge
0
InChI
InChI=1S/C5H6BrN3/c1-3-4(6)2-8-5(7)9-3/h2H,1H3,(H2,7,8,9)
InChIKey
LPQVTZJEIXYDQA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)C)Br
Isomeric Smiles
c1(cnc(nc1C)N)Br
Calculated Properties
JChem
Acid pKa
16.66924
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7937072
LogD (pH = 7.4)
0.7996421
Log P
0.7997183
Molar Refractivity
39.583
Polarizability
14.414283
Polar Surface Area
51.8
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
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Names and Identifiers
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IUPAC Traditional name
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Synonyms
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IUPAC name
Registration numbers
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CAS Number
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MDL Number
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PubChem CID
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PubChem SID
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Product Information
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Safety Information
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Physical Property
Related Proteins
Molecular Spectra
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Sigma Aldrich
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
072464
071105
Sigma Aldrich
715085
Bide Pharmatech
BD41371
Alfa Aesar
H54186
A&J Pharmtech
AJA-O5419
Academic Data
PubChem
18616196
Names and Identifiers
IUPAC Traditional name
5-bromo-4-methylpyrimidin-2-amine
Synonyms
2-Amino-4-methyl-5-bromopyrimidine
2-Amino-5-bromo-4-methylpyrimidine
2-Amino-5-bromo-4-methylpyrimidine
2-氨基-5-溴-4-甲基嘧啶
2-氨基-5-溴-4-甲基吡啶
IUPAC name
5-bromo-4-methylpyrimidin-2-amine
Registration numbers
CAS Number
17321-93-6
MDL Number
MFCD00094469
PubChem CID
18616196
PubChem SID
162031479
Molecule Details
Sigma Aldrich
715085
Packaging
1 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Properties
Product Information
Purity
97%
Source
95+%
Source
96%
Source
Empirical Formula (Hill Notation)
C5H6BrN3
Source
Safety Information
Storage Warning
IRRITANT
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
false
Source
否
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
22
-
37/38
-
41
Source
Harmful (Xn)
P261
-
P280
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P302+P352
-
P405
-P501A
Source
26
-
39
Source
26
-
36/37/39
-
60
Source
Danger
Source
H302
-
H315
-
H318
-
H335
Source
H301
-
H315
-
H335
-
H318
Source
3
Source
Physical Property
192-194°C
Source
196-200 °C
Source
192-194°C
Source
Source
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Source
Harmful (X)
Source
TSCA Listed
GHS Pictograms
Risk Statements
European Hazard Symbols
GHS Precautionary statements
Safety Statements
GHS Signal Word
GHS Hazard statements
German water hazard class
Melting Point
Harmful (Xn)
