Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
Benzyl(methyl)[2-(piperazin-1-yl)ethyl]amine structure
Benzyl(methyl)[2-(piperazin-1-yl)ethyl]amine structure

Benzyl(methyl)[2-(piperazin-1-yl)ethyl]amine

Iupac Name:2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CAS No.:55453-87-7
Molecular Weight:268.268
1. Names and Identifiers
1.1 Name
Benzyl(methyl)[2-(piperazin-1-yl)ethyl]amine
1.2 Synonyms

1-Piperazineethanamine, N-methyl-N-(phenylmethyl)-

1.3 CAS No.
55453-87-7
1.4 CID
41448
1.5 Molecular Formula
C11H13N3O (isomer)
1.6 Inchi
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
1.7 InChkey
QFGMXJOBTNZHEL-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
1.9 Isomers Smiles
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
2. Properties
3.1 Melting point
130-132°C
3.1 Refractive index
1.635
3.1 Precise Quality
268.07400
3.1 PSA
63.60000
3.1 logP
2.43710
3.1 pKa
9.19±0.10(Predicted)
3. Safety and Handling
4.1 Risk Statements
25-62
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RTECS
HQ4110000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:268.268g/mol
  • Molecular Formula:C11H13N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:268.07355886
  • Monoisotopic Mass:268.07355886
  • Complexity:392
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.6
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Recommended Suppliers
Global203SuppliersView all >>
  • Products:API
  • Tel:0086-27-59207850
  • Email:info@fortunachem.com
Olopatadine intermediate Isoxepac CAS 55453-87-7 supplied by manufacturer
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 350 USD/kilogram
  • Time: 2022/05/19
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply 6,11-Dihydro-11-Oxo-Dibenz[B,E]Oxepin-2-Acetic Acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/kilogram
  • Time: 2022/02/09
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
Isoxepac
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 2 USD/kilogram
  • Time: 2022/04/28
Inquire
  • Products:Our company is an internationally oriented research based pharmaceutical company with headquarters located in Hangzhou,China.
  • Tel:86-571-87670983
  • Email:jenny@utanpharma.com
Isoxepac
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/05/12
Inquire
  • Products:pharmaceutical chemicals and intermediates. including Anticancer,Antifungal,Anesthesia,,such as Bortezomib, apixaban, lidocaine, nifuratel, pregablin, Propofol,Sorafenib tosylate,
  • Tel:86-531-88110457
Isoxepac
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 750 USD/kilogram
  • Time: 2022/05/19
Inquire