1-Prenyl-2-methoxy-6-formyl-8-hydroxy-9H-carbazole
- Iupac Name:2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride
- CAS No.: 73-78-9
- Molecular Weight:234.33728
- Modify Date.: 2022-04-17 07:30
1. Names and Identifiers
- 1.1 Name
- 1-Prenyl-2-methoxy-6-formyl-8-hydroxy-9H-carbazole
- 1.2 Synonyms
1-Prenyl-2-methoxy-
6-formyl-8-hydroxy-9H-carbazole 9H-Carbazole-3-carboxaldehyde, 1-hydroxy-7-methoxy-8-(3-methyl-2-buten-1-yl)-
- 1.3 CAS No.
- 73-78-9
- 1.4 CID
- 6314
- 1.5 Molecular Formula
- C12H15N3O3S (isomer)
- 1.6 Inchi
- InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H
- 1.7 InChkey
- IYBQHJMYDGVZRY-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl
- 1.9 Isomers Smiles
- CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl
2. Properties
- 3.1 Melting point
- 80-82°C
- 3.1 Flash Point
- 275.9±30.1 °C (Predicted)
- 3.1 Precise Quality
- 270.15000
- 3.1 PSA
- 32.34000
- 3.1 logP
- 3.45870
- 3.1 pKa
- 9.34±0.30(Predicted)
3. Safety and Handling
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 6.1(b)
- 4.1 RIDADR
- 3249
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: 234.33728g/mol
- Molecular Formula: C12H15N3O3S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 270.1498911
- Monoisotopic Mass: 270.1498911
- Complexity: 228
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 32.3
- Heavy Atom Count: 18
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjBmAQywIPAAACIAiVSUACCAAAhAAAIiACIRIgIYCLAkbGUIAhglADIyAcQgEAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==
7. Realated Product Infomation