TRANS-4-FLUOROPYRROLIDINE-2-CARBOXYLIC ACID HCL structure

3D Mol Similar

TRANS-4-FLUOROPYRROLIDINE-2-CARBOXYLIC ACID HCL

Iupac Name：1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

CAS No.：72956-09-3

Molecular Weight：406.48

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1. Names and Identifiers

1.1 Name: TRANS-4-FLUOROPYRROLIDINE-2-CARBOXYLIC ACID HCL
1.2 Synonyms: D-Proline, 4-fluoro-, hydrochloride (1:1), (4S)-rel-

1.3 CAS No.: 72956-09-3

1.4 CID: 2585

1.5 Molecular Formula: C₁₀H₇BrO₂S (isomer)

1.6 Inchi: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

1.7 InChkey: OGHNVEJMJSYVRP-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

1.9 Isomers Smiles: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

2. Properties

3.1 Density: 1.331±0.06 g/cm3(Predicted)

3.1 Melting point: 113-117℃

3.1 Refractive index: 1.657

3.1 Vapour pressure: 5.9X10-14 mm Hg at 25 °C (est)

3.1 Precise Quality: 406.18900

3.1 PSA: 75.74000

3.1 logP: 4.12890

3. Safety and Handling

4.1 Symbol: GHS09

4.1 Risk Statements: 51/53-36/37/38-20/21/22

4.1 Safety Statements: 61-36-26

4.1 Packing Group: III

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H411

4.1 RIDADR: UN 3077 9/PG 3

4.1 Caution Statement: P273

4.1 WGK Germany: 3

4.1 RTECS: UA8670000

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

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5. Computational chemical data

Molecular Weight：406.48g/mol
Molecular Formula：C_₁₀H_₇BrO_₂S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：406.18925731
Monoisotopic Mass：406.18925731
Complexity：508
Rotatable Bond Count：10
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：75.7
Heavy Atom Count：30
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

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