Home > Compound List > Compound details
1007-99-4 molecular structure
click picture or here to close

2-amino-6-chloro-5-nitropyrimidin-4-ol

ChemBase ID: 76895
Molecular Formular: C4H3ClN4O3
Molecular Mass: 190.54462
Monoisotopic Mass: 189.98936766
SMILES and InChIs

SMILES:
n1c(nc(c(c1O)[N+](=O)[O-])Cl)N
Canonical SMILES:
Nc1nc(O)c(c(n1)Cl)[N+](=O)[O-]
InChI:
InChI=1S/C4H3ClN4O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H3,6,7,8,10)
InChIKey:
UTTPUMOOQSNOHH-UHFFFAOYSA-N

Cite this record

CBID:76895 http://www.chembase.cn/molecule-76895.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-chloro-5-nitropyrimidin-4-ol
IUPAC Traditional name
2-amino-6-chloro-5-nitropyrimidin-4-ol
Synonyms
2-Amino-6-chloro-5-nitropyrimidin-4-ol
2-Amino-4-chloro-6-hydroxy-5-nitropyrimidine
CAS Number
1007-99-4
MDL Number
MFCD07367841
PubChem SID
162041794
PubChem CID
246678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR13667 external link Add to cart Please log in.
Data Source Data ID
PubChem 246678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 0.9546562  LogD (pH = 7.4) 0.95171946 
Log P 0.9546938  Molar Refractivity 42.8539 cm3
Polarizability 14.53247 Å3 Polar Surface Area 117.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.554258  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle