Basic information
- CAS
55583-59-0- Standard SMILES
Nc1nc(Cl)c(N)c(Cl)n1- InChIKey
ZXWGHENZKVQKPX-UHFFFAOYSA-N- Molecular formula
- C4H4Cl2N4
- Average molar mass
- 179 g/mol
- Monoisotopic mass
- 177.9813015
Names & identifiers
- Preferred name
- 2,5-Diamino-4,6-dichloropyrimidine
- IUPAC
- 4,6-dichloropyrimidine-2,5-diamine
- English name
- 2,5-Diamino-4,6-dichloropyrimidine
- Molecular formula
- C4H4Cl2N4
- Molecular weight
- 179.01
Names & synonyms
2,5-Diamino-4,6-dichloropyrimidineDTXSID10306500RefChem:444206DTXCID90257627611-284-655583-59-04,6-Dichloropyrimidine-2,5-diaminedichloropyrimidine-2,5-diamineMFCD00792652C4H4Cl2N42,5-Diamino-4,6-dichloro-pyrimidine2,5-Pyrimidinediamine, 4,6-dichloro-
Show more names
AKOS 900032,5-Diamino-4,6-Dichloropyrimi4,6-Dichlorpyrimidin-2,5-diamin4,6-Dichlorpyrimidine-2,5-diamine4,6-dichloro-2,5-diaminopyrimidine2,5-PYRIMIDINEDIAMINE, 4,6-DICHLORO4,6-Dichloro-2,5-diamine pyrimidine
2,5-Pyrimidinediamine, 4,6-dichloro-; 4,6-Dichloro-2,5-pyrimidinediamine; 2,5-Diamino-4,6-dichloropyrimidine; 4,6-Dichloropyrimidine-2,5-diamine; NSC 176971; 3328W93NSC176971SCHEMBL653958CHEMBL21519702.5-Diamino-4.6dichloroprimidine2.5-Diamino-4.6-dichloropyrimidineSBB0702322,5- Diamino-4,6-dichloropyrimidine
Database identifiers
- CAS
55583-59-0- PubChem CID
- 301039
- DTXSID
DTXSID10306500- ChEMBL
CHEMBL2151970- EC Number
- 611-284-6
- Nikkaji
- J329.025E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Melting point
- 188 · 188-191 °C (decomp)
- Boiling point
- 395.8 · 395.8±52.0 °C(Predicted)
- Density
- 1.715 · 1.715±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 1.08 · 1.08±0.10(Predicted)
- color
- Pale Red to Light Red
- InChI
- InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10)
- InChIKey
- ZXWGHENZKVQKPX-UHFFFAOYSA-N
- SMILES
- C1(N)=NC(Cl)=C(N)C(Cl)=N1
- CAS DataBase Reference
- 55583 · 55583-59-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (25%)；STOT SE 3 (50%)
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses2,5-Diamino-4,6-dichloropyrimidine is a useful reagent for the preparation of Abacavir impurities, carbocyclic and hexenopyranosy nucleosides.
Uses2,5-Diamino-4,6-dichloropyrimidine is used as building block in chemical synthesis.
Upstream & downstream products
Upstream raw materials
Related reactions
48 records
Compound notes
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