Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Antibiotic and Antimicrobial Agents  /  Pharmaceutical  /  Organic Intermediate  /  Others
3-Piperidinecarbonitrile, 3-(methoxymethyl)- structure
3-Piperidinecarbonitrile, 3-(methoxymethyl)- structure

3-Piperidinecarbonitrile, 3-(methoxymethyl)-

Iupac Name:3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide
CAS No.:162401-32-3
Molecular Weight:403.207
1. Names and Identifiers
1.1 Name
3-Piperidinecarbonitrile, 3-(methoxymethyl)-
1.2 CAS No.
162401-32-3
1.3 CID
449193
1.4 Molecular Formula
C7H13NO2S (isomer)
1.5 Inchi
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
1.6 InChkey
MNDBXUUTURYVHR-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
1.8 Isomers Smiles
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
2. 3D Conformer
3. Properties
3.1 Melting Point
158°C
3.2 Boiling Point
331.8±42.0 °C(Predicted)
3.3 Vapour
1.28E-07mmHg at 25°C
3.4 Refractive Index
1.603
4. Safety and Handling
4.1 Risk Statements
36/37/38
4.2 Safety Statements
26
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:403.207g/mol
  • Molecular Formula:C7H13NO2S
  • Compound Is Canonicalized:True
  • Exact Mass:402.035
  • Monoisotopic Mass:402.035
  • Complexity:475
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:60.4A^2
  • Heavy Atom Count:26
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccB7MYAGAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHwIQAAAADQ7hmjY8xpLIFACo AjV3VACCiCA1JSAI2CEuztgNJnLF99vGPSrkxBHK6Ye63BLOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
8. Recommended Suppliers
Global259SuppliersView all >>
  • Products:API
  • Tel:0086-27-59207850
  • Email:info@fortunachem.com
Manufacturer supply Roflumilast Cas 162401-32-3 with high quality and best price
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 5 USD/Gram
  • Time: 2020/01/07
Inquire
  • Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
  • Tel:86-571-85829152
  • Email:market@royalpharms.com
Roflumilast
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/Kilogram
  • Time: 2020/07/02
Inquire
  • 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
Roflumilast
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 111 USD/Kilogram
  • Time: 2021/09/17
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply Roflumilast
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/Kilogram
  • Time: 2021/03/09
Inquire
  • Products:MK677, LGD4033 etc Sarms, HGH peptide,Nootropics,Tianeptine sodium, CBD oil, cannabidiol powder,Sildenafil Viagra powder, Tadalafil cialis powder, steroids etc
  • Tel:0086-311-15511698343
  • Email:anny@bsterltd.com
Roflumilast
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/g
  • Time: 2021/07/23
Inquire