7-(3-Bromopropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

HCID 90018

Notes Reactions

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Basic information

CAS: 23146-06-7
Standard SMILES: Cn1c(=O)c2c(ncn2CCCBr)n(C)c1=O
InChIKey: IXYPCFPAFIVIGP-UHFFFAOYSA-N
Molecular formula: C10H13BrN4O2
Average molar mass: 301.14 g/mol
Monoisotopic mass: 300.02219

Names & identifiers

Preferred name: 7-(3-Bromopropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
IUPAC: 7-(3-bromopropyl)-1,3-dimethylpurine-2,6-dione
English name: 7-(3-bromopropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Molecular formula: C10H13BrN4O2
Molecular weight: 301.14

Names & synonyms

23146-06-77-(3-Bromopropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneEINECS 245-455-8DTXSID00177726RefChem:105687DTXCID60100217245-455-87-(3-bromopropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione7-(3-bromopropyl)-1,3-dimethylpurine-2,6-dione7-(3-Bromopropyl)theophylline1H-Purine-2,6-dione, 7-(3-bromopropyl)-3,7-dihydro-1,3-dimethyl-7-(3-bromopropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Show more names

3,7-Dihydro-7-(3-bromopropyl)-1,3-dimethyl-1H-purine-2,6-dione

2TSM4WS9U4SCHEMBL3519782Theophylline, 7-(3-bromopropyl)-3-(theophyllin-7-yl)propyl bromideMFCD03237255AKOS030229092AS-71743CS-0217102

Database identifiers

CAS: 23146-06-7
PubChem CID: 90018
DTXSID: DTXSID00177726
UNII: 2TSM4WS9U4
EC Number: 245-455-8
Nikkaji: J318.414E

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 338

Physicochemical properties

storage temp.: Store at room temperature
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger 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+P316, 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.