2-Pyridinecarboxylic acid,(2E)-[3-(2-methoxyphenyl)-2-propenylidene]hydrazide
- Iupac Name：(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
- CAS No.: 138890-62-7
- Molecular Weight：383.50700
- Modify Date.: 2022-03-22 09:01
1. Names and Identifiers
- 1.1 Name
- 2-Pyridinecarboxylic acid,(2E)-[3-(2-methoxyphenyl)-2-propenylidene]hydrazide
- 1.2 CAS No.
- 138890-62-7
- 1.3 CID
- 68844
- 1.4 Molecular Formula
- C28H32N6O2S (isomer)
- 1.5 Inchi
- InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
- 1.6 InChkey
- HCRKCZRJWPKOAR-JTQLQIEISA-N
- 1.7 Canonical Smiles
- CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
- 1.8 Isomers Smiles
- CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
2. Properties
- 3.1 Melting point
- 130.0 to 134.0 °C
- 3.1 Refractive index
- 1.625
- 3.1 Vapour pressure
- 1.03E-13mmHg at 25°C
- 3.1 Precise Quality
- 383.06400
- 3.1 PSA
- 163.80000
- 3.1 logP
- 3.27760
3. Safety and Handling
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S26; S36
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- XJ9095055
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 383.50700g/mol
- Molecular Formula: C28H32N6O2S
- Compound Is Canonicalized: True
- XLogP3-AA: -0.3
- Exact Mass: 383.06433430
- Monoisotopic Mass: 383.06433430
- Complexity: 598
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 9
- Topological Polar Surface Area: 164
- Heavy Atom Count: 23
- Defined Atom Stereocenter Count: 1
- 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: AAADceBzOABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAFgBgAAAHgQQQAAADCjh2AYyAYLABAqEAiBCAHDDAZAgCBBAiJgIBIgIYAIgkQGUAAhikACoCAIQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
![2-Pyridinecarboxylic acid,(2E)-[3-(2-methoxyphenyl)-2-propenylidene]hydrazide structure](http://structimg.guidechem.com/11/11/15483070.png)
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