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Home> Hot Product Listed P   > Pyrrolidine, 4-methyl-2-(3-methylphenyl)- (9CI)
188627-80-7 structure

Pyrrolidine, 4-methyl-2-(3-methylphenyl)- (9CI)

Iupac Name:2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
CAS No.:188627-80-7
Molecular Weight:831.96
Molecular Formula:C14H13N3O2 (isomer)
Names and Identifiers
Synonyms

4-methyl-2-(3-methylphenyl)pyrrolidine 4-methyl-2-(m-tolyl)pyrrolidine AK454576 HE359007 KB-291044 pyrrolidine,4-methyl-2-(3-methylphenyl)-

Inchi
InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
InChkey
CZKPOZZJODAYPZ-LROMGURASA-N
Canonical Smiles
C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N
Properties
Refractive Index
1.735
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 single exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H370 Causes damage to organs

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

P321 Specific treatment (see ... on this label).

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:831.96g/mol
  • Molecular Formula:C14H13N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:831.316
  • Monoisotopic Mass:831.316
  • Complexity:1520
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:10
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:377A^2
  • Heavy Atom Count:57
  • Defined Atom Stereocenter Count:5
  • 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//ABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQCAAADCjF3gS9yPPJkgCo AzX3fACCgCExAiAI2aG4ZJgIYPrAkbGUYAhmlgDIyAc/icCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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