8-Azaspiro[4.5]decan-1-one
- Iupac Name:2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
- CAS No.: 144701-48-4
- Molecular Weight:514.629
- Modify Date.: 2022-03-07 11:28
1. Names and Identifiers
- 1.1 Name
- 8-Azaspiro[4.5]decan-1-one
- 1.2 Synonyms
8-Aza-spiro[4.5]decan-1-one 8-Azaspiro[4.5]decan-1-one(9CI) 8-azaspiro[4.5]decan-4-one AKOS006373025 CS-0067816 CTK0H1578 DTXSID80432163 SC-65767 ZINC39111615
- 1.3 CAS No.
- 144701-48-4
- 1.4 CID
- 65999
- 1.5 EINECS(EC#)
- 204-384-2
- 1.6 Molecular Formula
- C9H10N2O3 (isomer)
- 1.7 Inchi
- InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
- 1.8 InChkey
- RMMXLENWKUUMAY-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
- 1.10 Isomers Smiles
- CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
2. Properties
- 3.1 Melting point
- 261-263°C
- 3.1 Boiling point
- 240.6±23.0 °C at 760 mmHg (Predicted)
- 3.1 Refractive index
- 1.624
- 3.1 Vapour pressure
- 0mmHg at 25°C
- 3.1 Precise Quality
- 514.23700
- 3.1 PSA
- 72.94000
- 3.1 logP
- 7.26440
3. Safety and Handling
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S22;S24/25
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 2
- 4.1 RTECS
- DV2037500
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | No signal word. |
Hazard statement(s) | H411 Toxic to aquatic life with long lasting effects |
Precautionary statement(s) | |
Prevention | P273 Avoid release to the environment. |
Response | P391 Collect spillage. |
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: 514.629g/mol
- Molecular Formula: C9H10N2O3
- Compound Is Canonicalized: True
- XLogP3-AA: 6.9
- Exact Mass: 514.23687621
- Monoisotopic Mass: 514.23687621
- Complexity: 831
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 72.9
- 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: AAADceB/sAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/gAAHgAACAAADAjBnwQz2LcMEgCoAybybACCgC0lEqAJ2CE4fNiIbrLAnZGUcQhswAPI2aeYyOCOyAACQAASACCQAASAACQAQAAAAAAAAA==
6. Question & Answer
-
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8. Realated Product Infomation