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Home> Encyclopedia >   /  Blood System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Cardiovascular Agents
1,3,4-Thiadiazol-2-amine,N-(1,1-dimethylethyl)-5-(1-methyl-5-nitro-1H-imidazol-2-yl)- structure
1,3,4-Thiadiazol-2-amine,N-(1,1-dimethylethyl)-5-(1-methyl-5-nitro-1H-imidazol-2-yl)- structure

1,3,4-Thiadiazol-2-amine,N-(1,1-dimethylethyl)-5-(1-methyl-5-nitro-1H-imidazol-2-yl)-

Iupac Name:1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CAS No.:145040-37-5
Molecular Weight:610.671
1. Names and Identifiers
1.1 Name
1,3,4-Thiadiazol-2-amine,N-(1,1-dimethylethyl)-5-(1-methyl-5-nitro-1H-imidazol-2-yl)-
1.2 Synonyms

2-(2-tert.-Butylamino-5-thiadiazolyl)-1-methyl-5-nitroimidazol tert-Butyl-[5-(1-methyl-5-nitro-1H-imidazol-2-yl)-[1,3,4]thiadiazol-2-yl]-amine

1.3 CAS No.
145040-37-5
1.4 CID
2540
1.5 Molecular Formula
C12H15N7O4S (isomer)
1.6 Inchi
InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
1.7 InChkey
GHOSNRCGJFBJIB-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6
1.9 Isomers Smiles
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6
2. Properties
3.1 Melting point
168-170?C
3.1 Boiling point
449.3°C at 760 mmHg
3.1 Refractive index
1.665
3.1 Precise Quality
610.25400
3.1 PSA
143.34000
3.1 logP
6.31910
3. Safety and Handling
4.1 Symbol
GHS08, GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
26-36
4.1 Hazard Declaration
H361-H400
4.1 RIDADR
UN 3077 9 / PGIII
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
DD6672500
4. 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

5. Computational chemical data
  • Molecular Weight:610.671g/mol
  • Molecular Formula:C12H15N7O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:7
  • Exact Mass:610.25398283
  • Monoisotopic Mass:610.25398283
  • Complexity:962
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:143
  • Heavy Atom Count:45
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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