Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Anesthetic Agents  /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
1-Piperidinecarboxylic acid,4-[[[4-[2-[methyl[4-[[(4'-methyl[1,1'-biphenyl]-2-yl)carbonyl]amino]benzoyl]amino]phenoxy]butyl]amino]carbonyl]-, 1,1-dimethylethyl ester structure
1-Piperidinecarboxylic acid,4-[[[4-[2-[methyl[4-[[(4'-methyl[1,1'-biphenyl]-2-yl)carbonyl]amino]benzoyl]amino]phenoxy]butyl]amino]carbonyl]-, 1,1-dimethylethyl ester structure

1-Piperidinecarboxylic acid,4-[[[4-[2-[methyl[4-[[(4'-methyl[1,1'-biphenyl]-2-yl)carbonyl]amino]benzoyl]amino]phenoxy]butyl]amino]carbonyl]-, 1,1-dimethylethyl ester

CAS No.:82419-35-0
Molecular Weight:281.215
1. Names and Identifiers
1.1 Name
1-Piperidinecarboxylic acid,4-[[[4-[2-[methyl[4-[[(4'-methyl[1,1'-biphenyl]-2-yl)carbonyl]amino]benzoyl]amino]phenoxy]butyl]amino]carbonyl]-, 1,1-dimethylethyl ester
1.2 CAS No.
82419-35-0
1.3 CID
534278
1.4 Molecular Formula
C34H32CL2N2O5 (isomer)
1.5 Inchi
InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)
1.6 InChkey
NVKWWNNJFKZNJO-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O
1.8 Isomers Smiles
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
320-322 °C(lit.)
3.2 Refractive Index
1.636
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S36
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

6. Computational chemical data
  • Molecular Weight:281.215g/mol
  • Molecular Formula:C34H32CL2N2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:281.05
  • Monoisotopic Mass:281.05
  • Complexity:495
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:66.8A^2
  • Heavy Atom Count:20
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByOYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACxAAAAHwAACAAADCzhmA4yzoMABgCI AqTWSACCCAAlIAAAiAENTMgOJj7MtJuHeajk4BHY+cea2bOeAAABAAACEAAAAAIAAAQgAAAAAAAA AA==
8. Recommended Suppliers
Global103SuppliersView all >>
  • Products:Cangzhou Enke Pharma-tech Co.,Ltd (China) is a leading manufacturer of innovative chemistry products and services throughout the pharmaceutical R&D process and commercial production.
  • Tel:0086-317-5296180
  • Email:sale@enkepharma.com
Oxygen-fluorine acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 111 USD/Kilogram
  • Time: 2021/09/28
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply 8,9-Difluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/Kilogram
  • Time: 2021/03/09
Inquire
  • Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
  • Tel:86-571-85829152
  • Email:market@royalpharms.com
Oxygen-fluorine acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 2059 USD/Kilogram
  • Time: 2020/07/02
Inquire
  • Products:Professional production of steroids. API intermediates
  • Tel:86-597-2500105
  • Email:tianhua-contact@foxmail.com
Oxygen-fluorine acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 12 USD/Kilogram
  • Time: 2020/12/09
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
(+/-)9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de][1,4]lbenzoxazine-6-carboylic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 2 USD/Kilogram
  • Time: 2019/12/20
Inquire