8-Bromo-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

HCID 702242

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 15371-15-0
Standard SMILES: Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BFCGRDZSZWDOMD-UHFFFAOYSA-N
Molecular formula: C7H7BrN4O2
Average molar mass: 259.06 g/mol
Monoisotopic mass: 257.97523756

Names & identifiers

Preferred name: 8-Bromo-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
IUPAC: 8-bromo-3,7-dimethylpurine-2,6-dione
English name: CHEMBRDG-BB 4023079
Molecular formula: C7H7BrN4O2
Molecular weight: 259.06

Names & synonyms

15371-15-08-bromo-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dioneDTXSID20351521RefChem:311825DTXCID10302587802-149-48-Bromo-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione8-bromo-3,7-dimethylpurine-2,6-dione8-bromo-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneMFCD002248958-bromo-3,7-dimethylxanthine8-Bromtheobromin

Show more names

8-BROMO-3,7-DIMETHYL-3,7-DIHYDRO-PURINE-2,6-DIONE1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3,7-dimethyl-8-bromo-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione(SALTDATA: FREE)

CHEMBRDG-BB 4023079Oprea1_675929Oprea1_865467SCHEMBL6187607BFCGRDZSZWDOMD-UHFFFAOYSA-NSTK744423STK939277AKOS000656112

Database identifiers

CAS: 15371-15-0
PubChem CID: 702242
DTXSID: DTXSID20351521
EC Number: 802-149-4
Nikkaji: J3.637.094G

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 297

Physicochemical properties

Melting point: 294 · 294-297 °C
Density: 2.07 · 2.07±0.1 g/cm3(Predicted)
pka: 9.16 · 9.16±0.70(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Risk Statements: 22 · 22
Safety Statements: 26 · 26
HS Code: 29420000 · 29420000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 29420000
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P