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

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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

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5. Computational chemical data

Molecular Weight：610.671g/mol
Molecular Formula：C_₁₂H_₁₅N_₇O_₄S
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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