(S)-3-Aminoquinuclidine dihydrochloride structure

3D Mol Similar

(S)-3-Aminoquinuclidine dihydrochloride

: Iupac Name：(3S)-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride; CAS No.: 119904-90-4; Molecular Weight：199.12; Modify Date.: 2022-10-26 09:50; Introduction: Palonosetron intermediate. (S)-3-Aminoquinuclidine dihydrochloride Preparation Products And Raw materials Raw materials View more+

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1. Names and Identifiers

: 1.1 Name; (S)-3-Aminoquinuclidine dihydrochloride; 1.2 Synonyms; (3S)-1-Azabicyclo[2.2.2]octan-3-amindihydrochlorid (3S)-1-Azabicyclo[2.2.2]octan-3-amine dichlorhydrate (3S)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride (3S)-1-azabicyclo[2.2.2]octan-3-amine,dihydrochloride (3S)-quinuclidin-3-amine dichlorhydrate (3S)-Quinuclidin-3-amine dihydrochloride (S)-(&minus)-3-Aminoquinuclidine dihydrochloride (S)-(-)-3-Amino-1-azabicyclo[2.2.2]octane Dihydrochloride (S)-(-)-3-AMINOQUINUCLIDINE 2HCL (S)-(-)-3-Aminoquinuclidine diHCl (S)-(-)-3-AMINOQUINUCLIDINE DIHYDROCHLORIDE (S)-1-Azabicyclo[2.2.2]octan-3-amine dihydrochloride (S)-3-AMINOQUINUCLIDINE HYDROCHLORIDE (S)-Quinuclidin-3-amine dihydrochloride 1-Azabicyclo[2.2.2]octan-3-amine, (3S)-, hydrochloride (1:2) MFCD07370072 PALONOSETRON HCL Palonosetron interMediater E T66 A B CNTJ AZ &&S Form 2HCl; View all

1.3 CAS No.: 119904-90-4

1.4 CID: 12494973

1.5 EINECS(EC#): 601-641-4

1.6 Molecular Formula: C7H16Cl2N2 (isomer)

1.7 Inchi: InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1

1.8 InChIkey: STZHBULOYDCZET-XCUBXKJBSA-N

1.9 Canonical Smiles: C1CN2CCC1C(C2)N.Cl.Cl

1.10 Isomers Smiles: C1CN2CCC1[C@@H](C2)N.Cl.Cl

2. Properties

2.1 Density: 1.24

2.1 Melting point: 260°C

2.1 Boiling point: 470.4°Cat760mmHg

2.1 Refractive index: 1.645

2.1 Flash Point: 209.5°C

2.1 Precise Quality: 198.06900

2.1 PSA: 29.26000

2.1 logP: 2.28150

2.1 Appearance: White to Light yellow powder to crystal

2.2 Chemical Properties: White solid

2.3 Color/Form: Solid

2.4 StorageTemp: Inert atmosphere,Room Temperature

3. Use and Manufacturing

3.1 Usage: Palonosetron intermediate. (S)-3-Aminoquinuclidine dihydrochloride Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 26-36

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 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/\u2026if 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

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Other Information

7.0 Chemical Properties: White solid

7.1 Uses: Palonosetron intermediate.

8. Computational chemical data

Molecular Weight: 199.12g/mol
Molecular Formula: C₇H₁₆Cl₂N₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 198.0690539
Monoisotopic Mass: 198.0690539
Complexity: 106
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 29.3
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADceBjAAAGAAAAAAAAAAAAAAAAAAAAAAAsWLAAAAAAAAAAAAAAHAAQAAAADSjBAAQAAANAAAAAAAAAAAAAAAAAAAAAAIAIAAAAQAIAgAAUAAAAEACAAAAQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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(S)-3-Aminoquinuclidine dihydrochloride