3D Mol Similar

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

Request For Quotation

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

View all

5. Computational chemical data

Molecular Weight: 514.629g/mol
Molecular Formula: C_₉H_₁₀N_₂O_₃
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

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