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Home> Hot Product Listed 3   > 3-Thiophenecarboxylicacid, 5-bromo-4-methoxy-
14636-12-5 structure

3-Thiophenecarboxylicacid, 5-bromo-4-methoxy-

Iupac Name:(2S)-1-[(4R,7S,10S,13S,16S,
19R)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-
amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-
hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,
17-pentazacycloicosane-4-carbonyl]-N-[(2S)-6-amino-1-[(2-amino-2-
oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CAS No.:14636-12-5
EINECS(EC#): 1312995-182-4
Molecular Weight:1227.37216
Molecular Formula:C15H30O (isomer)
Names and Identifiers
Synonyms

2-bromo-3-methoxythiophene-4-carboxylic acid 2-Bromo-3-methoxythiophene-4-carboxylicacid 4CH-013484 5-bromanyl-4-methoxy-thiophene-3-carboxylic acid 5-bromo-4-methoxy-3-thiophenecarboxylic acid 5-bromo-4-methoxythiophene-3-carboxylic acid A810417 AB0001903 AJ-15650 ak-33563 AX8003346 c-14068 cc-21365 DB-015310 DS-0984 DTXSID50380900 EN002349 fch1322219 FS-3249 HE003425 HMS1440L07 I09-1720 IDI1_014804 KM00596 MAYBRIDGE3_003417 MCULE-6944120847 mfcd00068031 MOLPORT-000-144-520 OMNYIQIDPSRNES-UHFFFAOYSA-N or25051 RP05741 S-4940 SCHEMBL2745234 ST2418674 TC-137890 VT20322 W-205914 ZINC160880 zx-at020242

Inchi
InChI=1/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
Canonical Smiles
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)N
Isomers Smiles
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=
O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N
Properties
Density
1.364
Boiling Point
590ºC at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.664
Flash Point
151.2°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:1227.37216g/mol
  • Molecular Formula:C15H30O
  • Exact Mass:1226.496097
  • Monoisotopic Mass:1226.496097
  • Complexity:2380
  • Rotatable Bond Count:25
  • Hydrogen Bond Donor Count:16
  • Hydrogen Bond Acceptor Count:19
  • Topological Polar Surface Area:563
  • Heavy Atom Count:85
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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