CAS 2346-74-9 6-chloro-9-methyl-9H-purine (HCID 94844)

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Basic information

CAS: 2346-74-9
Standard SMILES: Cn1cnc2c(Cl)ncnc21
InChIKey: UEZNSCCMEMUEMO-UHFFFAOYSA-N
Molecular formula: C6H5ClN4
Average molar mass: 168.58 g/mol
Monoisotopic mass: 168.02027384

Names & identifiers

Preferred name: 6-chloro-9-methyl-9H-purine
IUPAC: 6-chloro-9-methylpurine
English name: 6-Chloro-9-methylpurine
Molecular formula: C6H5ClN4
Molecular weight: 168.58

Names & synonyms

6-chloro-9-methyl-9H-purineRefChem:541846822-388-86-Chloro-9-methylpurine2346-74-99H-Purine, 6-chloro-9-methyl-9-Methyl-6-chloropurine6-chloro-9-methyl-purineMFCD00127840NLB9WGW9W5NSC-4948F1371-0159

Show more names

AKOS BBS-00003131IFLAB-BB F1371-0159OTAVA-BB BB72166401458a-(2,4-dimethylphenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one

NSC 4948NSC4948UNII-NLB9WGW9W59H-Purine, 6-chloro-9-methyl- (8CI)(9CI)purine, 6-chloro-9-methyl-SCHEMBL130453orb1908095CHEMBL2068774

Database identifiers

CAS: 2346-74-9
PubChem CID: 94844
DTXSID: DTXSID60178012
ChEMBL: CHEMBL2068774
UNII: NLB9WGW9W5
EC Number: 822-388-8
Nikkaji: J889C

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 43.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 154

Experimental & physicochemical properties

LogP0.38

Physicochemical properties

Melting point: 129 · 129-134oC
Boiling point: 321.7 · 321.7±45.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
pka: 1.26 · 1.26±0.10(Predicted)
color: Off-White
CAS DataBase Reference: 2346 · 2346-74-9(CAS DataBase Reference)
FDA UNII: 9 WGW9W5 · NLB9WGW9W5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

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, P317, 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.