5-Nitroso-2,4,6-pyrimidinetriamine

HCID 70504

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Basic information

CAS: 1006-23-1
Standard SMILES: Nc1nc(N)c(N=O)c(N)n1
InChIKey: XLQQJSWJHHKLOK-UHFFFAOYSA-N
Molecular formula: C4H6N6O
Average molar mass: 154.13 g/mol
Monoisotopic mass: 154.06030881

Overview

inhibitory effects on experimental carcinogenesis

Names & identifiers

Preferred name: 5-Nitroso-2,4,6-pyrimidinetriamine
IUPAC: 5-nitrosopyrimidine-2,4,6-triamine
English name: 5-Nitroso-2,4,6-triaminopyrimidine
Molecular formula: C4H6N6O
Molecular weight: 154.13

Names & synonyms

1006-23-15-Nitroso-2,4,6-triaminopyrimidine2,4,6-Triamino-5-nitrosopyrimidine2,4,6-Pyrimidinetriamine, 5-nitroso-40CQ76T75ODTXSID00614005-Nitroso-2,4,6-pyrimidinetriamineRefChem:900805DTXCID80325485-nitrosopyrimidine-2,4,6-triamineTriamterene EP Impurity AMFCD00006096

Show more names

NSC 673096-triaMineNSC 6775545-Nitroso-2,IFLAB-BB F1918-00515-Nitroso-2,4,6-tria5-Nitroso-pyriMidine-2TriaMterene IMpurity AAminophenolidine impurity 2

5-nitroso-pyrimidine-2,4,6-triaminePyrimidine, 2,4,6-triamino-5-nitroso-tx-10412,4,6-Triaminonitrosopyrimidine2,4,6-triamino-5nitrosopyrimidine2,6-Pyrimidinetriamine, 5-nitroso-NSC-67309NSC677554

Database identifiers

CAS: 1006-23-1
PubChem CID: 70504
DTXSID: DTXSID0061400
ChEMBL: CHEMBL1872346
UNII: 40CQ76T75O
Nikkaji: J217.116C

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 133 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 300 °C · 300 °C
Boiling point: 277.47 °C · 277.47°C (rough estimate)
Density: 1.4788 · 1.4788 (rough estimate)
refractive index: 1.729 · 1.7290 (estimate)
storage temp.: -20 °C · -20°C Freezer
solubility: DMF (Slightly, Heated), DMSO (Slightly, Heated)
pka: 4.07 · 4.07±0.10(Predicted)
color: Light Pink to Pink
Stability: Stable. Incompatible with strong oxidizing agents.
Major Application: pharmaceutical
InChI: InChI=1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
InChIKey: XLQQJSWJHHKLOK-UHFFFAOYSA-N
SMILES: C1(N)=NC(N)=C(N=O)C(N)=N1
CAS DataBase Reference: 1006 · 1006-23-1(CAS DataBase Reference)
FDA UNII: 40 CQ76T75O · 40CQ76T75O
EPA Substance Registry System: 2 · 2,4,6-Pyrimidinetriamine, 5-nitroso- (1006-23-1)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active