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873-83-6 molecular structure
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6-aminopyrimidine-2,4-diol

ChemBase ID: 68977
Molecular Formular: C4H5N3O2
Molecular Mass: 127.1014
Monoisotopic Mass: 127.03817642
SMILES and InChIs

SMILES:
c1(nc(cc(n1)O)N)O
Canonical SMILES:
Nc1cc(O)nc(n1)O
InChI:
InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
InChIKey:
LNDZXOWGUAIUBG-UHFFFAOYSA-N

Cite this record

CBID:68977 http://www.chembase.cn/molecule-68977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-aminopyrimidine-2,4-diol
IUPAC Traditional name
6-aminouracil
Synonyms
4-Amino-2,6-dihydroxypyrimidine
6-Aminouracil
6-Amino-2,4(1H,3H)-pyrimidinedione
NSC 15919
NSC 7367
6-Aminopyrimidine-2,4(1H,3H)-dione
6-Amino-2,4-dihydroxypyrimidine
4-Aminouracil
4-Amino-2,6-dihydroxypyrimidine
6-Aminouracil
6-Amino-2,4-pyrimidinediol
4-氨基-2,6-二羟基嘧啶
6-氨基-2,4-嘧啶二醇
6-氨基尿嘧啶
CAS Number
873-83-6
EC Number
212-854-3
MDL Number
MFCD00006071
Beilstein Number
120491
PubChem SID
24890937
162034707
24846364
PubChem CID
70120

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.340384  H Acceptors
H Donor LogD (pH = 5.5) 0.48137388 
LogD (pH = 7.4) 0.48137495  Log P 0.48137993 
Molar Refractivity 31.9575 cm3 Polarizability 11.029154 Å3
Polar Surface Area 92.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO (Sparingly) expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
>300°C expand Show data source
≥360 °C(lit.) expand Show data source
360°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
YQ8750000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P280F expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C4H5N3O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A50606 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ghahremanzadeh, R., et al.: Chem. Pharm. Bull., 56, 1617 (2008)
  • • Bharate, S., et al.: Bioorg. Med. Chem., 16, 7167 (2008)
  • • Reigan, P., et al.: Eur. J. Med. Chem., 43, 1248 (2008)
  • • Silylation promotes regioselective alkylation at the 3-nitrogen: Tetrahedron Lett., 32, 6539 (1991). The products are intermediates in a versatile synthesis of xanthines: Synthesis, 1295 (1995):
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PATENTS

PATENTS

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INTERNET

INTERNET

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