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Home> Hot Product Listed 1   > 1H-Imidazole,2,5-diiodo-1-methyl-
57773-63-4 structure

1H-Imidazole,2,5-diiodo-1-methyl-

Iupac Name:(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CAS No.:57773-63-4
Molecular Weight:1311.473
Molecular Formula:C12H4BR6 (isomer)
Names and Identifiers
Synonyms

1h-imidazole, 2,5-diiodo-1-methyl- 1-methyl-2,5-diiodoimidazole 2,4(5)-diiodoimidazole, 3h-form, 3-n-me 2,4(5)-diiodoimidazole, 3h-form, 3-n-methyl 2,5 - diiodo - 1 - methylimidazole 2,5-bis(iodanyl)-1-methyl-imidazole 2,5-diiodo-1-methyl-1h-imidazole 2,5-diiodo-1-methylimidazole 3B1-008586 A841530 AC1L7ID2 ACMC-1BKE8 AK199209 AKOS015850665 ANW-38262 B-4646 CJ-11377 CTK5F6199 D2352G1 DB-028473 DTXSID10319574 HE062762 HE184805 J-507350 KB-17976 mfcd02179540 MOLPORT-000-139-485 NSC 347489 nsc-347489 OR5601 PB10221 RP08211 TC-068746 V8150 ZINC4198798

Inchi
InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChkey
VXKHXGOKWPXYNA-PGBVPBMZSA-N
Canonical Smiles
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8
Properties
Density
1.41
Boiling Point
695.2°C at 760 mmHg
Flash Point
154.3°C
Safety and Handling
Risk Statements
R60
Safety Statements
53-22-36/37/39-45
Safety

Hazard Codes: IrritantXi
Hazard Note: Irritant

Specification

 1H-Imidazole,2,5-diiodo-1-methyl- , its cas register number is 86026-81-5. It also can be called 2,5-Diiodo-1-methyl-1H-imidazole .

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1311.473g/mol
  • Molecular Formula:C12H4BR6
  • Compound Is Canonicalized:True
  • Exact Mass:1310.631
  • Monoisotopic Mass:1310.631
  • Complexity:2710
  • Rotatable Bond Count:33
  • Hydrogen Bond Donor Count:17
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:490A^2
  • Heavy Atom Count:95
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFixYwYMAAAAAAAFgB/gAAHgAQCAAADSzhngY/1vfJkgCo AzV3dACCgC2xMqAJ2aG+fJiKfvbC2bOUcAhu9hPY2Cecy+COoAAAAAACAABAAAAAAAQAAAAAAAAA AA==
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