CID 116685436

Iupac Name：(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

CAS No.: 87333-19-5

Molecular Weight：416.518

Modify Date.: 2022-02-11 09:57

Request For Quotation

1. Names and Identifiers

1.1 Name: CID 116685436
1.2 Synonyms: 3-(6-Methylpiperidin-2-yl)cyclohexane-1,2-dione

1.3 CAS No.: 87333-19-5

1.4 CID: 5362129

1.5 Molecular Formula: C₁₂H₅Cl₅O (isomer)

1.6 Inchi: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1

1.7 InChkey: HDACQVRGBOVJII-JBDAPHQKSA-N

1.8 Canonical Smiles: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O

1.9 Isomers Smiles: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O

2. Properties

3.1 Melting point: 106-108°C

3.1 Vapour pressure: 3.80X10-11 mm Hg at 25 deg C (est)

3.1 Precise Quality: 416.23100

3.1 PSA: 95.94000

3.1 logP: 2.71200

3. Safety and Handling

4.1 Risk Statements: R36/38

4.1 Safety Statements: S26;S37/39

4.1 WGK Germany: 2

4.1 RTECS: GY5879600

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H360 May damage fertility or the unborn child
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	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. Computational chemical data

Molecular Weight: 416.518g/mol
Molecular Formula: C_₁₂H_₅Cl_₅O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 416.23112213
Monoisotopic Mass: 416.23112213
Complexity: 619
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 95.9
Heavy Atom Count: 30
Defined Atom Stereocenter Count: 5
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: AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAWAAABAAAAHgAQCAAADSjhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTCXYAAklgCYiAeY2bOeAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

7. Realated Product Infomation

834903-43-4 CID 16020046

74170-32-4 CID 154831908

758679-97-9 CID-2858522

1346527-98-7 CID-49830258

370586-05-3 CID 797718

313493-80-0 CID 1375606

708277-48-9 CID 162343338

Recently Updated : 892686-12-3 892686-37-2 892686-52-1 892700-10-6 893589-91-8 898111-16-5 899517-81-8 900136-21-2 900295-37-6 903457-15-8