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Home> Hot Product Listed M   > MOLPORT-028-760-972
1405-20-5 structure

MOLPORT-028-760-972

Iupac Name:(6S)-N-[4-amino-1-[[(3R)-1-[[4-amino-1-oxo-1-[[(18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
CAS No.:1405-20-5
Molecular Weight:1203.499
Molecular Formula:C9H5KO6S (isomer)
Names and Identifiers
Synonyms

MCULE-2809569310 n-benzyl-n-(4-methoxybutyl)-n'-(6-methoxypyridin-3-yl)ethanediamide Z824422776 ZINC67455844

Inchi
InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33+,34+,36?,37?,38+,39?,40?,41-,42?,43?,45?,46?/m0/s1
InChkey
WQVJHHACXVLGBL-XUEDPNQNSA-N
Canonical Smiles
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O
Properties
Melting Point
217-220°C (dec.)
Vapour
0mmHg at 25°C
HS Code
2941 90 00
Safety and Handling
Risk Statements
R22
Safety Statements
S22;S24/25
HazardClass
6.1(b)
Hazard Note
H302
PackingGroup
III
Transport
3249
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1405-20-5 EC: MOLPORT-028-760-972 ·ECHA C&L Inventory for CAS: CAS: 1405-20-5 EC: MOLPORT-028-760-972
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1203.499g/mol
  • Molecular Formula:C9H5KO6S
  • Compound Is Canonicalized:True
  • Exact Mass:1202.75
  • Monoisotopic Mass:1202.75
  • Complexity:2150
  • Rotatable Bond Count:29
  • Hydrogen Bond Donor Count:18
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:491A^2
  • Heavy Atom Count:85
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyAILAAgCI AiFSEAACAAAgAAAIiIGIAIgKcDaA0TGUYAAitgCYiAcciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-371-86658258
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  • Fax:86-25-83453275
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  • Fax:86-21-61294103
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