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Molecule
ID:69845
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₇BrN₂
Molecular Mass
187.03718
Exact Mass
185.97926023
Charge
0
InChI
InChI=1S/C6H7BrN2/c7-4-2-1-3-5(8)6(4)9/h1-3H,8-9H2
InChIKey
VWYTZNPMXYCBPK-UHFFFAOYSA-N
Canonic Smiles
Nc1c(N)cccc1Br
Isomeric Smiles
c1(c(c(ccc1)Br)N)N
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0784057
LogD (pH = 7.4)
1.0840738
Log P
1.0841465
Molar Refractivity
43.0816
Polarizability
15.443374
Polar Surface Area
52.04
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
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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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Data Source
Commercial Catalog
Apollo Scientific
OR11721
TRC
B680220
Matrix Scientific
075355
Bide Pharmatech
BD167839
Academic Data
PubChem
12489839
Names and Identifiers
Synonyms
3-Bromobenzene-1,2-diamine
3-Bromophenylene-1,2-diamine
1-Bromo-2,3-diaminobenzene
3-Bromobenzene-1,2-diamine 97%
3-Bromo-1,2-benzenediamine
1,2-Diamino-3-bromobenzene
3-Bromo-o-phenylenediamine
2-Amino-3-bromoaniline
3-Bromo-1,2-diaminobenzene
IUPAC Traditional name
3-bromobenzene-1,2-diamine
IUPAC name
3-bromobenzene-1,2-diamine
Registration numbers
MDL Number
MFCD09842434
CAS Number
1575-36-6
PubChem CID
12489839
PubChem SID
162035570
Properties
Safety Information
MSDS Link
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Source
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Source
TSCA Listed
false
Source
Storage Warning
IRRITANT
Source
Toxic
Source
Product Information
Purity
95+%
Source
Certificate of Analysis
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Source
Physical Property
Melting Point
53-55°C
Source
Molecule Details
TRC
B680220
3-Bromobenzene-1,2-diamine is used in the preparation of isomeric bromo analogues of Benzo-1H-triazole as potential inhibitors of protein kinases.
References
PubChem Literature
From Data Sources
•
Pop, S., et al.: J. Biol. Chem., 281, 26382 (2005)
•
Wang, W., et al.: J. Nat. Prod., 68, 620 (2005)
•
Hardegger, L., et al.: ChemMedChem., 6, 2048 (2005)
Bioactivity
PubChem BioAssay
