2,7-DIAZASPIRO[4.4]NONANE, 2-METHYL- structure

3D Mol Similar

2,7-DIAZASPIRO[4.4]NONANE, 2-METHYL-

: Iupac Name：2-methyl-2,7-diazaspiro[4.4]nonane; CAS No.: 135380-53-9; Molecular Weight：140.23; Modify Date.: 2022-11-24 11:54

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2,7-DIAZASPIRO[4.4]NONANE, 2-METHYL-; 1.2 Synonyms; 2,7-Diazaspiro[4.4]nonane, 2-Methyl- (or 2-Methyl-2,7-diazaspiro[4.4]nonane) 2-METHYL-2,7-DIAZASPIRO[4.4]NONANE 2-Methyl-2,7-diaza-spiro4.4none 2-methyl-2,7-diazaspirononane

1.3 CAS No.: 135380-53-9

1.4 CID: 4713500

1.5 Molecular Formula: C8H16N2 (isomer)

1.6 Inchi: InChI=1S/C8H16N2/c1-10-5-3-8(7-10)2-4-9-6-8/h9H,2-7H2,1H3

1.7 InChIkey: OQHQOOLVQDEIGL-UHFFFAOYSA-N

1.8 Canonical Smiles: CN1CCC2(C1)CCNC2

1.9 Isomers Smiles: CN1CCC2(C1)CCNC2

2. Properties

2.1 Density: 1.015

2.1 Boiling point: 181.677°C at 760 mmHg

2.1 Refractive index: 1.528

2.1 Flash Point: 62.603°C

2.1 Precise Quality: 140.13100

2.1 PSA: 15.27000

2.1 logP: 0.56830

3. Safety and Handling

3.1 Hazard Declaration: H227

3.1 Caution Statement: P210, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Synthesis Route

135380-53-9Total: 3 Synthesis Route

91189-24-1 1 Suppliers

135380-53-9 4 Suppliers

Literatures:
Weinberg, Kamil; Stoit, Axel; Kruse, Chris G.; Haddow, Mairi F.; Gallagher, Timothy Tetrahedron, 2013 , vol. 69, # 23 p. 4694 - 4707
Yield: ~50%

91189-23-0

135380-53-9 4 Suppliers

Literatures:
Weinberg, Kamil; Stoit, Axel; Kruse, Chris G.; Haddow, Mairi F.; Gallagher, Timothy Tetrahedron, 2013 , vol. 69, # 23 p. 4694 - 4707
Yield: null

91189-26-3

135380-53-9 4 Suppliers

Literatures:
Culbertson, Townley P.; Sanchez, Joseph P.; Gambino, Laura; Sesnie, Josephine A. Journal of Medicinal Chemistry, 1990 , vol. 33, # 8 p. 2270 - 2275
Yield: null

6. Precursor and Product

precursor:

91189-26-3

91189-24-1

91189-23-0

7. Computational chemical data

Molecular Weight: 140.23g/mol
Molecular Formula: C₈H₁₆N₂
Compound Is Canonicalized: True
XLogP3-AA: 0.2
Exact Mass: 140.131348519
Monoisotopic Mass: 140.131348519
Complexity: 135
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 15.3
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzAAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHAAQAAAADgDBAAQCAAPAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAIAwAAEAAAAEACAAAAQAAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==