CAS 123148-78-7 6-Chloro-7-iodo-7-deazapurine (HCID 14809281)

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Basic information

CAS: 123148-78-7
Standard SMILES: Clc1ncnc2[nH]cc(I)c12
InChIKey: CBWBJFJMNBPWAL-UHFFFAOYSA-N
Molecular formula: C6H3ClIN3
Average molar mass: 279.46 g/mol
Monoisotopic mass: 278.90602

Names & identifiers

Preferred name: 6-Chloro-7-iodo-7-deazapurine
IUPAC: 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
English name: 4-Chloro-5-iodo-7H-pyrrol[2,3-d]pyrimidine
Molecular formula: C6H3ClIN3
Molecular weight: 279.47

Names & synonyms

6-Chloro-7-iodo-7-deazapurineRefChem:541823626-377-74-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine123148-78-74-Chloro-5-iodo-7H-pyrrol[2,3-d]pyrimidine4-Chloro-5-iodo-1H-pyrrolo[2,3-d]pyrimidineMFCD092632587H-PYRROLO[2,3-D]PYRIMIDINE, 4-CHLORO-5-IODO-CHEMBL5409944-CHLORO-5-IODOPYRROLO[2,3-D]PYRIMIDINESCHEMBL61206

Show more names

EOS-621216-Chloro-7-iodo-deazapurine4-Chloro-5-iodo-1H-pyrrol...6-Chloro-7-iodo-7-deazapurine,96%6-Chloro-7-iodo-7-deazapurine >Name 6-Chloro-7-iodo-7-deazapurine4-CHLORO-5-IODO-7H-PYRROL[2,3]PYRIMIDINE

orb1908279SCHEMBL1735817DTXSID00564258TNU0717CBWBJFJMNBPWAL-UHFFFAOYSA-NCS-M1580BDBM50414152AKOS015850517

Database identifiers

CAS: 123148-78-7
PubChem CID: 14809281
DTXSID: DTXSID00564258
ChEMBL: CHEMBL540994
EC Number: 626-377-7
Nikkaji: J1.064.939K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 179 · 179-183 °C
Boiling point: 241 · 241.0±50.0 °C(Predicted)
Density: 2.47 · 2.47±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 9.61 · 9.61±0.20(Predicted)
color: White to Orange to Green
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
λmax: 305 nm · 305nm(H2O)(lit.)
InChI: InChI=1S/C6H3ClIN3/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,(H,9,10,11)
InChIKey: CBWBJFJMNBPWAL-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2C(I)=CNC2=N1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (89.4%): Harmful if swallowed [Warning 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 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.