1,3-Dibutylxanthine

HCID 101421

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2850-36-4
Standard SMILES: CCCCn1c(=O)c2[nH]cnc2n(CCCC)c1=O
InChIKey: HDAPVDGMACVEKL-UHFFFAOYSA-N
Molecular formula: C13H20N4O2
Average molar mass: 264.32 g/mol
Monoisotopic mass: 264.15862588

Names & identifiers

Preferred name: 1,3-Dibutylxanthine
IUPAC: 1,3-dibutyl-7H-purine-2,6-dione
English name: 1,3-Di-n-butylxanthine
Molecular formula: C13H20N4O2
Molecular weight: 264.32

Names & synonyms

1,3-Dibutylxanthine2850-36-41,3-Dibutyl-3,7-dihydro-1H-purine-2,6-dioneIR9D2UGY27NSC 515484NSC-515484DTXSID701827211H-Purine-2,6-dione, 1,3-dibutyl-3,7-dihydro-RefChem:414282DTXCID101052121,3-Dibutyl-1H-purine-2,6(3H,7H)-dione1,3-dibutyl-7H-purine-2,6-dione

Show more names

SC 2732LABOTEST-BB LT011484871,3-dibutyl-7H-purine-2,6-quinone1,3-Dibutyl-3,9-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 1,3-dibutyl-3,9-dihydro-

1,3-Di-n-ButylxanthineCHEMBL1147701,3-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione1,3-Dibutyl-3,7-dihydro-purine-2,6-dioneUNII-IR9D2UGY271,3-Dibutyl-3,9-dihydro-1H-purine-2,6-dione; 1,3-Dibutyl-1H-purine-2,6(3H,7H)-dione; NSC 515484; SC 2732;MFCD00798591NSC515484

Database identifiers

CAS: 2850-36-4
PubChem CID: 101421
DTXSID: DTXSID70182721
ChEMBL: CHEMBL114770
UNII: IR9D2UGY27
EC Number: 112-045-4
Nikkaji: J622.527F

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 69.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 348

Physicochemical properties

Melting point: 185 · 185-188°C
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
color: Beige
FDA UNII: 9 D2UGY27 · IR9D2UGY27
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, 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.