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5H-Imidazo[4,5-c]pyridine,2-(2-fluorophenyl)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]methyl]- structure
5H-Imidazo[4,5-c]pyridine,2-(2-fluorophenyl)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]methyl]- structure

5H-Imidazo[4,5-c]pyridine,2-(2-fluorophenyl)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]methyl]-

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CAS No.: 143824-78-6
Molecular Weight:526.58
Modify Date.: 2022-02-23 11:14
1. Names and Identifiers
1.1 Name
5H-Imidazo[4,5-c]pyridine,2-(2-fluorophenyl)-5-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]methyl]-
1.2 CAS No.
143824-78-6
1.3 CID
9849766
1.4 Molecular Formula
C71H54N4 (isomer)
1.5 Inchi
InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1
1.6 InChkey
ADOHASQZJSJZBT-SANMLTNESA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)CC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
1.8 Isomers Smiles
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
2. Properties
3.1 Melting point
86 - 90 °C
3.1 Refractive index
-20 ° (C=1, DMF)
3.1 Precise Quality
526.21000
3.1 PSA
106.86000
3.1 logP
6.34980
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22;S24/25
4.1 Hazard Class
9
4.1 RIDADR
3077
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 526.58g/mol
  • Molecular Formula: C71H54N4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 6
  • Exact Mass: 526.21038668
  • Monoisotopic Mass: 526.21038668
  • Complexity: 880
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 107
  • Heavy Atom Count: 39
  • Defined Atom Stereocenter Count: 1
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAHgB9AAAHgAQCAAADWzhngY+yPPMFgCoAzT3XACCgCAxAiAI2KG4ZJkKIPLAkbGMYAhk1gHYyAeY2fKOgAAAAAASAAAAAAAAACQAAQAACAAAAA==
7. Realated Product Infomation