6-methyl-3-(methylthio)-N-(p-tolyl)-1,2,4-triazin-5-amine
- Iupac Name：7-methoxy-6-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one
- CAS No.: 199327-61-2
- Molecular Weight：319.36
- Modify Date.: 2022-03-13 19:51
1. Names and Identifiers
- 1.1 Name
- 6-methyl-3-(methylthio)-N-(p-tolyl)-1,2,4-triazin-5-amine
- 1.2 CAS No.
- 199327-61-2
- 1.3 CID
- 135399673
- 1.4 Molecular Formula
- C18H30D7NO2 (isomer)
- 1.5 Inchi
- InChI=1S/C16H21N3O4/c1-21-14-10-13-12(16(20)18-11-17-13)9-15(14)23-6-2-3-19-4-7-22-8-5-19/h9-11H,2-8H2,1H3,(H,17,18,20)
- 1.6 InChkey
- WFUBWLXSYCFZEH-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- COC1=C(C=C2C(=C1)N=CNC2=O)OCCCN3CCOCC3
- 1.8 Isomers Smiles
- COC1=C(C=C2C(=C1)N=CNC2=O)OCCCN3CCOCC3
2. Properties
- 3.1 Density
- 1.7±0.1 g/cm3 (Predicted)
- 3.1 Melting point
- 233-236 °C
- 3.1 Refractive index
- 1.611
- 3.1 Vapour pressure
- 0mmHg at 25°C
- 3.1 Precise Quality
- 319.15300
- 3.1 PSA
- 76.68000
- 3.1 logP
- 0.97070
3. 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
4. Computational chemical data
- Molecular Weight: 319.36g/mol
- Molecular Formula: C18H30D7NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.7
- Exact Mass: 319.15320616
- Monoisotopic Mass: 319.15320616
- Complexity: 426
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 72.4
- Heavy Atom Count: 23
- 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: 1
- CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzhmAYzxoPABACoAiVTdACCCAEkIgABiIEO7MgPJjqE/JuHOarmwhma6ce63BPOIEABAgACQABAgAIEAASAAAAAAAAAAA==
6. Realated Product Infomation
-
69467-06-7
3-Methylthio-5-(p-tolyl)-1,2,4-triazine
-
886497-21-8
5-o-tolyl-1,2,4-triazin-3-amine
-
886497-50-3
5-p-tolyl-1,2,4-triazin-3-amine
-
27622-90-8
4-METHYL-6-(METHYLTHIO)-1,3,5-TRIAZIN-2-AMINE
-
86958-13-6
1,2,4-Triazin-6-amine, 3-methyl-5-(methylthio)-
-
27282-89-9
4-(methylthio)-1,3,5-triazin-2-amine
-
7632-30-6
1,2,4-Triazin-5-amine, 3-(methylthio)-
skype