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914916-98-6 molecular structure
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6-amino-5-chloropyrimidine-4-carboxylic acid

ChemBase ID: 294885
Molecular Formular: C5H4ClN3O2
Molecular Mass: 173.55716
Monoisotopic Mass: 172.99920406
SMILES and InChIs

SMILES:
O=C(c1ncnc(N)c1Cl)O
Canonical SMILES:
OC(=O)c1ncnc(c1Cl)N
InChI:
InChI=1S/C5H4ClN3O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,(H,10,11)(H2,7,8,9)
InChIKey:
XIEDAMQXYCHOHG-UHFFFAOYSA-N

Cite this record

CBID:294885 http://www.chembase.cn/molecule-294885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-chloropyrimidine-4-carboxylic acid
IUPAC Traditional name
6-amino-5-chloropyrimidine-4-carboxylic acid
Synonyms
6-Amino-5-chloro-4-pyrimidinecarboxylic acid
CAS Number
914916-98-6
PubChem SID
180680416
PubChem CID
57345861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215190 Please log in.
Data Source Data ID
PubChem 57345861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0531584  H Acceptors
H Donor LogD (pH = 5.5) -1.3634708 
LogD (pH = 7.4) -2.714415  Log P -1.0779874 
Molar Refractivity 39.4252 cm3 Polarizability 14.17649 Å3
Polar Surface Area 89.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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