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156-81-0 molecular structure
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pyrimidine-2,4-diamine

ChemBase ID: 70484
Molecular Formular: C4H6N4
Molecular Mass: 110.11724
Monoisotopic Mass: 110.05924621
SMILES and InChIs

SMILES:
c1(nc(ccn1)N)N
Canonical SMILES:
Nc1ccnc(n1)N
InChI:
InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
InChIKey:
YAAWASYJIRZXSZ-UHFFFAOYSA-N

Cite this record

CBID:70484 http://www.chembase.cn/molecule-70484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-2,4-diamine
IUPAC Traditional name
2,4-diaminopyrimidine
Synonyms
Pyrimidine-2,4-diamine
Pyrimidine-2,4-diamine
2,4-Diaminopyrimidine
2,4-Diaminopyrimidine
2,4-二氨基嘧啶
CAS Number
156-81-0
EC Number
205-862-3
MDL Number
MFCD00038023
PubChem SID
24870498
162036200
PubChem CID
67431
Chemspider ID
60756
Wikipedia Title
2,4-Diaminopyrimidine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 32.3826 cm3 Polarizability 10.840084 Å3
Polar Surface Area 77.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 16.883226 
H Acceptors H Donor
LogD (pH = 5.5) -1.7098336  LogD (pH = 7.4) -0.69653416 
Log P -0.3348729 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-147 °C expand Show data source
143-147 °C(lit.) expand Show data source
143-147°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
S26 S37/39 expand Show data source
TSCA Listed
false 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
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C4H6N4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 468231 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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