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70035-83-5(freebase) molecular structure
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2,4-diaminopyrimidin-5-ol hydrochloride

ChemBase ID: 154008
Molecular Formular: C4H7ClN4O
Molecular Mass: 162.57758
Monoisotopic Mass: 162.03083854
SMILES and InChIs

SMILES:
c1c(c(nc(n1)N)N)O.Cl
Canonical SMILES:
Nc1ncc(c(n1)N)O.Cl
InChI:
InChI=1S/C4H6N4O.ClH/c5-3-2(9)1-7-4(6)8-3;/h1,9H,(H4,5,6,7,8);1H
InChIKey:
KEFSYBXFZWLDQU-UHFFFAOYSA-N

Cite this record

CBID:154008 http://www.chembase.cn/molecule-154008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diaminopyrimidin-5-ol hydrochloride
IUPAC Traditional name
2,4-diaminopyrimidin-5-ol hydrochloride
Synonyms
2,4-Diamino-5-oxo-pyrimidine hydrochloride
CDKi hydrochloride
CAS Number
70035-83-5(freebase)
MDL Number
MFCD08277042
PubChem SID
162248147
24724437
PubChem CID
16078957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C3242 external link Add to cart Please log in.
Data Source Data ID
PubChem 16078957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.426156  H Acceptors
H Donor LogD (pH = 5.5) -1.9712641 
LogD (pH = 7.4) -0.9113776  Log P -0.6384382 
Molar Refractivity 34.3635 cm3 Polarizability 11.509772 Å3
Polar Surface Area 98.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble21 mg/mL expand Show data source
Apperance
solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C4H6N4O · xHCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C3242 external link
Biochem/physiol Actions
CDKi hydrochloride is a potent and selective ATP competitiive inhibitor of cycB-CDK1, cycE-CDK2, and cycD1-CDK4. Demonstrates significant inhibitory activity against a variety of tumor type both in vitro and in vivo.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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