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8-Azaspiro[4.5]decan-1-one structure
8-Azaspiro[4.5]decan-1-one structure

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