CAS 5440-00-6 5,6-Diamino-1,3-dimethyluracil (HCID 79501)

Names & identifiers

Preferred name: 5,6-Diamino-1,3-dimethyluracil
IUPAC: 5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
English name: 5,6-Diamino-1,3-dimethyluracil hydrate
Molecular formula: C6H10N4O2
Molecular weight: 170.17

Names & synonyms

5440-00-65,6-Diamino-1,3-dimethyluracil2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-4,5-Diamino-1,3-dimethyluracilUracil, 5,6-diamino-1,3-dimethyl-PBG0JXV865NSC-154935,6-Diamino-1,3-dimethylureaDTXSID8063886RefChem:81966DTXCID1041712226-621-9

Show more names

NSC 154932,4(1H,3H)Doxofylline Impurity 19Theophylline Impurities 1

5,6-Diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione5,6-DIAMINO-1,3-DIMETHYL URACIL5,6-diamino-1,3-dimethylpyrimidine-2,4-dioneMFCD000065511,3-dimethyl-5,6-diaminouracil5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione

Database identifiers

CAS: 5440-00-6
PubChem CID: 79501
DTXSID: DTXSID8063886
UNII: PBG0JXV865
EC Number: 226-621-9
Nikkaji: J210.475J

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 92.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 210 · 210-214 °C (dec.)(lit.)
Boiling point: 243.6 · 243.6±50.0℃ (760 Torr)
Density: 1.35 · 1.350±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 101.1 · 101.1±30.1℃
storage temp.: 2 · 2-30°C
solubility: DMSO, Methanol
form: Solid
pka: 4.42 · 4.42±0.70(Predicted)
color: Pale Brown
BRN: 157451 · 157451
InChI: 1S/C6H10N4O2.H2O/c1-9-4(8)3(7)5(11)10(2)6(9)12;/h7-8H2,1-2H3;1H2
InChIKey: FNLDCZCNGSQKIC-UHFFFAOYSA-N
SMILES: O.CN1C(N)=C(N)C(=O)N(C)C1=O
FDA UNII: 0 JXV865 · PBG0JXV865
EPA Substance Registry System: 2 · 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl- (5440-00-6)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
F: 10 · 10-34
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

F: 10-34
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-: ACTIVE

Applications · 3 items

Uses5,6-Diamino-1,3-dimethyl Uracil (cas# 5440-00-6) is a compound useful in organic synthesis.

UsesReactant involved in the synthesis of biologically active molecules including:1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligandsPyrimidinyl purinediones via cyclocondensationTheophylline derivatives as adenosine receptor antagonistsPteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitorsFused tricyclic xanthinesCadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells

Uses5,6-Diamino-1,3-dimethyluracil hydrate can be used as reactant involved in the synthesis of biologically active molecules including: 1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligands ; Pyrimidinyl purinediones via cyclocondensation ; Theophylline derivatives as adenosine receptor antagonists ; Pteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitors ; Fused tricyclic xanthines and Cadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells6.