CAS 20419-68-5 2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine (HCID 270265)

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Basic information

CAS: 20419-68-5
Standard SMILES: Clc1nc(Cl)c2ncn(C3CCCCO3)c2n1
InChIKey: ASNBMEFTEPQHDX-UHFFFAOYSA-N
Molecular formula: C10H10Cl2N4O
Average molar mass: 273.12 g/mol
Monoisotopic mass: 272.0231663

Names & identifiers

Preferred name: 2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
IUPAC: 2,6-dichloro-9-(oxan-2-yl)purine
English name: 2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
Molecular formula: C10H10Cl2N4O
Molecular weight: 273.12

Names & synonyms

20419-68-52,6-dichloro-9-(tetrahydro-2h-pyran-2-yl)-9h-purineDTXSID30296898RefChem:248272DTXCID902480352,6-dichloro-9-(oxan-2-yl)purine9H-Purine, 2,6-dichloro-9-(tetrahydro-2H-pyran-2-yl)-MFCD118469252,6-dichloro-9-(oxan-2-yl)-9H-purine2,6-dichloro-9-tetrahydropyran-2-yl-purine2,6-Dichloro-9-(tetrahydropyran-2-yl)-9H-purineC10H10Cl2N4O

Show more names

2,6-Dichloro-9-(2-tetrahydropyranyl)-9H-purine2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine; NSC 112526;NSC112526SCHEMBL244963CHEMBL1256007SCHEMBL29353722ASNBMEFTEPQHDX-UHFFFAOYSA-NCS-D1264

Database identifiers

CAS: 20419-68-5
PubChem CID: 270265
DTXSID: DTXSID30296898
ChEMBL: CHEMBL1256007
EC Number: 606-546-1
Nikkaji: J1.698.159A

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 52.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 122 · 122-124 °C
Boiling point: 417 · 417.0±55.0 °C(Predicted)
Density: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: soluble in Deuterated Chloroform, DCM, Ethyl Acetate
form: Solid
pka: -1.38 · -1.38±0.10(Predicted)
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335-H412
Precautionary statements: 261 · P261-P273-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 35 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335-H412
Precautionary statements: P261-P273-P305+P351+P338

Chemistry & industry

Applications

Uses2,6-Dichloro-9-(tetrahydropyran-2-yl)-9H-purine is an intermediate in the synthesis of 2,8-Dihydroxyadenine (D450105), a derivative of adenine which accumulates in 2,8-Dihydroxyadenine Urolithiasis.