4-methoxy-N-(2-methyl-5-quinolinyl)benzamide
- Iupac Name：methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate
- CAS No.: 1062161-90-3
- Molecular Weight：528.60548
- Modify Date.: 2021-08-10 18:20
1. Names and Identifiers
- 1.1 Name
- 4-methoxy-N-(2-methyl-5-quinolinyl)benzamide
- 1.2 CAS No.
- 1062161-90-3
- 1.3 CID
- 25229450
- 1.4 Molecular Formula
- C7H7BrO2S2 (isomer)
- 1.5 Inchi
- InChI=1S/C28H32N8O3/c1-38-28(37)31-22-6-4-21(5-7-22)25-32-26(35-13-15-39-16-14-35)24-18-30-36(27(24)33-25)23-8-11-34(12-9-23)19-20-3-2-10-29-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H,31,37)
- 1.6 InChkey
- VDOCQQKGPJENHJ-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)CC5=CN=CC=C5)C(=N2)N6CCOCC6
- 1.8 Isomers Smiles
- COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)CC5=CN=CC=C5)C(=N2)N6CCOCC6
2. Properties
- 3.1 Density
- 1.4±0.1 g/cm3 (Predicted)
- 3.1 Precise Quality
- 528.26000
- 3.1 PSA
- 110.53000
- 3.1 logP
- 3.81620
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: 528.60548g/mol
- Molecular Formula: C7H7BrO2S2
- Compound Is Canonicalized: True
- XLogP3-AA: 2.4
- Exact Mass: 528.25973691
- Monoisotopic Mass: 528.25973691
- Complexity: 785
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 9
- Topological Polar Surface Area: 111
- Heavy Atom Count: 39
- 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: AAADcfB78AAAAAAAAAAAAAAAAAAAAWAAAAA8WLFiAAAAAFgB/gAAHgAYAAAADCjhmwY/+N/IFACqAjZnfACShCsxgqAd2CA4ZJmKKOLA2dGHpAhonALYyCcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation
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