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2-Pyridinecarboxylic acid,(2E)-[3-(2-methoxyphenyl)-2-propenylidene]hydrazide structure
2-Pyridinecarboxylic acid,(2E)-[3-(2-methoxyphenyl)-2-propenylidene]hydrazide structure

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