CAS 203436-45-7 2,6-dichloro-9-(propan-2-yl)-9H-purine (HCID 11218490)

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Basic information

CAS: 203436-45-7
Standard SMILES: CC(C)n1cnc2c(Cl)nc(Cl)nc21
InChIKey: GKEFDRUWUYSFGW-UHFFFAOYSA-N
Molecular formula: C8H8Cl2N4
Average molar mass: 231.08 g/mol
Monoisotopic mass: 230.01260162

Names & identifiers

Preferred name: 2,6-dichloro-9-(propan-2-yl)-9H-purine
IUPAC: 2,6-dichloro-9-propan-2-ylpurine
English name: 2,6-dichloro-9-(1-methylethyl)-9H-purine
Molecular formula: C8H8Cl2N4
Molecular weight: 231.08

Names & synonyms

2,6-dichloro-9-(propan-2-yl)-9H-purineRefChem:445432960-301-62,6-dichloro-9-isopropyl-9H-purine203436-45-72,6-DICHLORO-9-ISOPROPYLPURINE9H-Purine, 2,6-dichloro-9-(1-methylethyl)-MFCD110472952,6-Dichloro-9-(1-methylethyl)-9H-purine2,6-dichloro-9-propan-2-ylpurineC8H8Cl2N4SCHEMBL539356

Show more names

)-9H-purineoro-9-(1-methyL2,6-DICHLORO-9-ISOPROPYLPURINE (2,6DCl9IsprP)

DTXSID004591102,6Dichloro-9-(2-propyl)purine2,6-dichloro-9-(2-propyl)purineCS-D1268SY041849EN300-1719927Z12692368502,6-Dichloro-9-isopropyl-purine

Database identifiers

CAS: 203436-45-7
PubChem CID: 11218490
DTXSID: DTXSID00459110
EC Number: 960-301-6
Nikkaji: J1.819.341H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 43.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 214

Physicochemical properties

Melting point: 150 · 150-1510C
Boiling point: 315.1 · 315.1±52.0 °C(Predicted)
Density: 1.58 · 1.58±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Acetone, Chloroform, Ethyl Acetate, Methanol
form: Solid
pka: -0.98 · -0.98±0.10(Predicted)
color: White to Off-White
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.