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858956-08-8 molecular structure
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6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid

ChemBase ID: 125799
Molecular Formular: C8H8ClN3O2
Molecular Mass: 213.62102
Monoisotopic Mass: 213.03050419
SMILES and InChIs

SMILES:
C1CC1c1nc(c(c(n1)N)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1nc(nc(c1Cl)N)C1CC1
InChI:
InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)
InChIKey:
KWAIHLIXESXTJL-UHFFFAOYSA-N

Cite this record

CBID:125799 http://www.chembase.cn/molecule-125799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid
IUPAC Traditional name
aminocyclopyrachlor
Synonyms
Aminocyclopyrachlor
CAS Number
858956-08-8
PubChem SID
162220146
PubChem CID
17747875
Chemspider ID
21442054
Wikipedia Title
Aminocyclopyrachlor

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0708351  H Acceptors
H Donor LogD (pH = 5.5) -0.48758033 
LogD (pH = 7.4) -1.5149416  Log P -0.4002177 
Molar Refractivity 51.4488 cm3 Polarizability 18.825542 Å3
Polar Surface Area 89.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Brown liquid expand Show data source
Boiling Point
432.316°C at 760 mmHg expand Show data source
Flash Point
215.257°C expand Show data source
Density
1.134 g/ml expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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