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Home> Hot Product Listed P   > Propanebis(thioic)acid, S1,S3-bis(4-methylphenyl) ester
145781-92-6 structure

Propanebis(thioic)acid, S1,S3-bis(4-methylphenyl) ester

Iupac Name:(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-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.:145781-92-6
Molecular Weight:1269.433
Molecular Formula:C12H14BR2CLOP (isomer)
Names and Identifiers
Synonyms

1,3-bis[(4-methylphenyl)sulfanyl]propane-1,3-dione 1-s,3-s-bis(4-methylphenyl) propanebis(thioate) AC1L7RTI DTXSID30311257 Malonicacid, 1,3-dithio-, S,S-di-p-tolyl ester (8CI) NSC 240732 nsc240732 nsc-240732 OR229664 Propanebis(thioic) acid,S,S-bis(4-methylphenyl) ester (9CI)

Inchi
InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1
InChkey
BLCLNMBMMGCOAS-URPVMXJPSA-N
Canonical Smiles
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
Properties
Melting Point
>190°C (dec.)
Vapour
0mmHg at 25°C
Refractive Index
1.692
Flash Point
308.5°C
Safety and Handling
Safety Statements
22-24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:1269.433g/mol
  • Molecular Formula:C12H14BR2CLOP
  • Compound Is Canonicalized:True
  • Exact Mass:1268.641
  • Monoisotopic Mass:1268.641
  • Complexity:2560
  • Rotatable Bond Count:32
  • Hydrogen Bond Donor Count:17
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:496A^2
  • Heavy Atom Count:91
  • 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//AAAAAAAAAAAAAAAAAAAAWLFiwAwYAAAAAAAAFgB/AAAHgAYCAAADWzhngY/1vfrlgCo AzV3dACCgC2xMqIf+aG+fJiKfvbC2bOXcAh+9hPY2Cecy+COoAAAAAACAABAAAAAAAQAAAAAAAAA AA==
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  • Fax:86-571-88938652
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:+86-025-58535435
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