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Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure

Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)

Iupac Name:4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
CAS No.: 74855-91-7
Molecular Weight:691.60684
Modify Date.: 2022-04-15 07:38
1. Names and Identifiers
1.1 Name
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)
1.2 Synonyms

8-(Chloroacetylaminoethylthio)cyclic amp 8-Caet-camp Adenosine, 8-((2-((chloroacetyl)amino)ethyl)thio)-, cyclic 3',5'-(hydrogen phosphate)

1.3 CAS No.
74855-91-7
1.4 CID
12876968
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C34H36Cl2N8O4/c1-2-13-44-33(45)43(24-39-44)28-6-4-26(5-7-28)40-14-16-41(17-15-40)27-8-10-29(11-9-27)46-19-30-20-47-34(48-30,21-42-23-37-22-38-42)31-12-3-25(35)18-32(31)36/h3-12,18,22-24,30H,2,13-17,19-21H2,1H3/t30-,34-/m0/s1
1.8 InChkey
JAKXPLQZZCVGBG-NHZFLZHXSA-N
1.9 Canonical Smiles
CCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
1.10 Isomers Smiles
CCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
2. Properties
3.1 Density
1.36
3.1 Boiling point
490.2°Cat760mmHg
3.1 Flash Point
°C
3.1 Precise Quality
690.22400
3.1 PSA
104.70000
3.1 logP
5.14630
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: 691.60684g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 690.2236570
  • Monoisotopic Mass: 690.2236570
  • Complexity: 1090
  • Rotatable Bond Count: 11
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 101
  • Heavy Atom Count: 48
  • Defined Atom Stereocenter Count: 2
  • 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/+AAGAAAAAAAAAAAAAAAAAWJEAAA8YMEAAAAAAAAB1AAAHgIIAAAADB7hmCY33ocIFACqAiRDdACSCAsxp4AfyAAOboifbiLFu5u3OCjtxhPe6CewwKAOBECAAACBAAAIgQAAAQIAAAAAAAAAAA==
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