3D Mol Similar

ZINC58414796

Iupac Name：2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

CAS No.：111974-72-2

Molecular Weight：383.51

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1. Names and Identifiers

1.1 Name: ZINC58414796
1.2 Synonyms: 1-(2,3-dimethylphenyl)-4-(3-methyl-5-nitrothiophen-2-yl)piperazine MCULE-5690659422 MOLPORT-009-353-787 T6898121 Z940748808

1.3 CAS No.: 111974-72-2

1.4 CID: 5281025

1.5 Molecular Formula: C₁₅H₁₁ClFN₃O₂ (isomer)

1.6 Inchi: InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+

1.7 InChkey: ZTHJULTYCAQOIJ-WXXKFALUSA-N

1.8 Canonical Smiles: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O

1.9 Isomers Smiles: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O

2. Properties

3.1 Melting point: 174-176°C

3.1 Vapour pressure: 3.22E-13mmHg at 25°C

3.1 Precise Quality: 882.34400

3.1 PSA: 221.80000

3.1 logP: 4.04660

3. Safety and Handling

4.1 Symbol: GHS07, GHS09

4.1 Signal Word: Warning

4.1 Risk Statements: 22-50/53-52/53-39/23/24/25-23/24/25-11

4.1 Safety Statements: 60-61-45-36/37-16

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H302-H400

4.1 RIDADR: HAZARD

4.1 Caution Statement: P273

4.1 WGK Germany: 3

4.1 RTECS: PC1075000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H400 Very toxic to aquatic life
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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：383.51g/mol
Molecular Formula：C_₁₅H_₁₁ClFN_₃O_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：882.34445505
Monoisotopic Mass：882.34445505
Complexity：615
Rotatable Bond Count：14
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：14
Topological Polar Surface Area：222
Heavy Atom Count：62
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：3

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