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OPREA1_139303 structure
OPREA1_139303 structure

OPREA1_139303

Iupac Name:(2R)-7,8-dimethoxy-2,5-dimethyl-2-[(3E,7E,11E,15E,19E,23E,27E,31E)-4,8,12,16,20,24,28,32,36-nonamethylheptatriaconta-3,7,11,15,19,23,27,31,35-nonaenyl]chromen-6-ol
CAS No.: 2382-48-1
Molecular Weight:863.365
Modify Date.: 2022-02-11 10:55
1. Names and Identifiers
1.1 Name
OPREA1_139303
1.2 Synonyms

2-(4-(2,5-dioxopyrrolidin-1-yl)benzamido)-5-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide AC1MU38M AKOS024575720 CHEMBL1410444 F0327-0396 HMS2999I15 MCULE-3272409673 MLS001167697 MOLPORT-003-012-684 smr000805726 sr-01000005640 SR-01000005640-1

1.3 CAS No.
2382-48-1
1.4 CID
6443757
1.5 Molecular Formula
C20H18ClFN2O (isomer)
1.6 Inchi
InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-42-59(12)43-41-54-53(11)55(60)57(61-13)58(62-14)56(54)63-59/h24,26,28,30,32,34,36,38,40-41,43,60H,15-23,25,27,29,31,33,35,37,39,42H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+/t59-/m1/s1
1.7 InChkey
ARZCDYVIZADZJN-QXCSMICNSA-N
1.8 Canonical Smiles
CC1=C2C=CC(OC2=C(C(=C1O)OC)OC)(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
1.9 Isomers Smiles
CC1=C2C=C[C@@](OC2=C(C(=C1O)OC)OC)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
2. Properties
3.1 Melting point
18 °C
3.1 Refractive index
1.522
3.1 Vapour pressure
1.63E-30mmHg at 25°C
3.1 Precise Quality
862.68400
3.1 PSA
47.92000
3.1 logP
18.44050
3. 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

4. Computational chemical data
  • Molecular Weight: 863.365g/mol
  • Molecular Formula: C20H18ClFN2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 19.6
  • Exact Mass: 862.68391135
  • Monoisotopic Mass: 862.68391135
  • Complexity: 1650
  • Rotatable Bond Count: 29
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 47.9
  • Heavy Atom Count: 63
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 8
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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