Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed P   > PD 184352
25229-97-4 structure

PD 184352

Iupac Name:(E)-2-cyano-3-morpholin-4-ylprop-2-enamide
CAS No.:25229-97-4
Molecular Weight:181.195
Molecular Formula:C8H4F2N2O2 (isomer)
Names and Identifiers
Synonyms

2-(2-Chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

Inchi
InChI=1S/C8H11N3O2/c9-5-7(8(10)12)6-11-1-3-13-4-2-11/h6H,1-4H2,(H2,10,12)/b7-6+
InChkey
LLKCXVWITGBXLG-VOTSOKGWSA-N
Canonical Smiles
C1COCCN1C=C(C#N)C(=O)N
Isomers Smiles
C1COCCN1/C=C(\C#N)/C(=O)N
Properties
Appearance
Off-white to pale beige solid
Melting Point
173-177 ºC
Boiling Point
146.978°C at 760 mmHg
Vapour
1.75E-06mmHg at 25°C
Refractive Index
1.618
Flash Point
103 °C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Specification

The cas register number of PD 184352 is 212631-79-3. It also can be called as Benzamide, 2-((2-chloro-4-iodophenyl)amino)-N-(cyclopropylmethoxy)-3,4-difluoro- and the Systematic name about this chemical is 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide. It is used as an inhibitor of ERK signaling pathway and a MAP kinase inhibitor.

Physical properties about PD 184352 are: (1)ACD/LogP: 8.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.01; (4)ACD/LogD (pH 7.4): 8.01; (5)ACD/BCF (pH 5.5): 719482.75; (6)ACD/BCF (pH 7.4): 719482.75; (7)ACD/KOC (pH 5.5): 542032.06; (8)ACD/KOC (pH 7.4): 542032.06; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 32.78Å2; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 100.63 cm3; (15)Molar Volume: 273.8 cm3; (16)Surface Tension: 56.7 dyne/cm; (17)Density: 1.747 g/cm3.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl)NOCC3CC3
2.InChI: InChI=1/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
3.InChIKey: GFMMXOIFOQCCGU-UHFFFAOYAC
4.Std. InChI: InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)

Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 25229-97-4 EC: PD 184352 ·ECHA C&L Inventory for CAS: CAS: 25229-97-4 EC: PD 184352
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:181.195g/mol
  • Molecular Formula:C8H4F2N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:181.085
  • Monoisotopic Mass:181.085
  • Complexity:270
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:79.4A^2
  • Heavy Atom Count:13
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADADhgAYAAANABACY BgFWUACgAAAAAAAAAAEIAEACgAAAAAADAAAAAACQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:+86-571-86904883
  • Fax:
  • Tel:+86-571-87396430 87396432
  • Fax:
  • Tel:+86-571-88233073
  • Fax:+86 571 8542 0855
  • Tel:+86-(22)-2368-1938, 2361-3485
  • Fax:+86-(22)-2368-0158
  • Tel:86-571-87396430
  • Fax:86-571-87396431
Recommended Suppliers
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:+86-571-86904883
  • Fax:
  • Tel:+86-571-87396430 87396432
  • Fax:
  • Tel:+86-571-88233073
  • Fax:+86 571 8542 0855
  • Tel:+86-(22)-2368-1938, 2361-3485
  • Fax:+86-(22)-2368-0158
  • Tel:86-571-87396430
  • Fax:86-571-87396431
 
<