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Home> Hot Product Listed S   > SCHEMBL9371840
35737-15-6 structure

SCHEMBL9371840

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
CAS No.:35737-15-6
Molecular Weight:426.472
Molecular Formula:C13H8F3N3O (isomer)
Names and Identifiers
Synonyms

2-(difluoromethyl)-3-methylnaphthalene AK257254 AKOS027288292

Inchi
InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1
InChkey
MGHMWKZOLAAOTD-DEOSSOPVSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O
Properties
Melting Point
165-168℃
Refractive Index
-28.5 ° (C=1, DMF)
Alpha
-29 o (C=1,DMF)
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 35737-15-6 EC: SCHEMBL9371840 ·ECHA C&L Inventory for CAS: CAS: 35737-15-6 EC: SCHEMBL9371840
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:426.472g/mol
  • Molecular Formula:C13H8F3N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.1
  • Exact Mass:426.158
  • Monoisotopic Mass:426.158
  • Complexity:663
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.4A^2
  • Heavy Atom Count:32
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAHgB9AAAHgAQCAAADSjhngY8yPLJlgCo AzT3XACCgCAxAiAI2aG4ZJkKIPLAkbGMYAhk1gHYyAeY2fKOgAAAAAASAAAAAAAAACQAAQAACAAA AA==
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