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7752-82-1 molecular structure
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5-bromopyrimidin-2-amine

ChemBase ID: 16316
Molecular Formular: C4H4BrN3
Molecular Mass: 173.99866
Monoisotopic Mass: 172.95885914
SMILES and InChIs

SMILES:
c1(ncc(cn1)Br)N
Canonical SMILES:
Brc1cnc(nc1)N
InChI:
InChI=1S/C4H4BrN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
InChIKey:
UHRHPPKWXSNZLR-UHFFFAOYSA-N

Cite this record

CBID:16316 http://www.chembase.cn/molecule-16316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyrimidin-2-amine
IUPAC Traditional name
5-bromopyrimidin-2-amine
Synonyms
5-Bromo-2-pyrimidinamine
2-Amino-5-bromo-pyrimidine
2-Amino-5-bromopyrimidine
5-Bromopyrimidin-2-ylamine
NSC 27269
5-Bromo-2-aminopyrimidine
2-Amino-5-bromopyrimidine
2-Amino-5-bromopyrimidine
5-Bromopyrimidin-2-amine
5-bromopyrimidin-2-amine
2-氨基-5-溴嘧啶
CAS Number
7752-82-1
MDL Number
MFCD00012341
PubChem SID
160979623
24858128
PubChem CID
231310

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.469555  H Acceptors
H Donor LogD (pH = 5.5) 0.6678539 
LogD (pH = 7.4) 0.66834193  Log P 0.66834813 
Molar Refractivity 34.9915 cm3 Polarizability 12.6957035 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Yellow Solid expand Show data source
Melting Point
225-227°C expand Show data source
229 - 231°C expand Show data source
232-234°C expand Show data source
241-243 °C(lit.) expand Show data source
241-243°C expand Show data source
Hydrophobicity(logP)
0.585 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36-50/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H400 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H4BrN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 303526 external link
Packaging
1, 5 g in glass bottle
Application
Intermediate for the preparation of sulfanilamides and amino acids containing the pyrimidine ring system. The products are potential antiviral agents.1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Robins, M., et al.: J. Med. Chem., 50, 3897 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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