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F3398-2054 structure
F3398-2054 structure

F3398-2054

Iupac Name:4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
CAS No.: 54-31-9
Molecular Weight:330.739
Modify Date.: 2022-03-23 09:20
1. Names and Identifiers
1.1 Name
F3398-2054
1.2 Synonyms

3-(8-methyl-4-oxo-4,5-dihydro-3h-pyrimido[5,4-b]indol-3-yl)-n-(4-(methylthio)benzyl)propanamide 3-(8-methyl-4-oxo-4,5-dihydro-3h-pyrimido[5,4-b]indol-3-yl)-n-[4-(methylthio)benzyl]propanamide AKOS021690937 MCULE-4762165538 MOLPORT-009-707-217 ZINC35424199

1.3 CAS No.
54-31-9
1.4 CID
3440
1.5 Molecular Formula
C19H20N2O4 (isomer)
1.6 Inchi
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
1.7 InChkey
ZZUFCTLCJUWOSV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
1.9 Isomers Smiles
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
2. Properties
3.1 Melting point
220℃
3.1 Refractive index
1.6580 (estimate)
3.1 Precise Quality
330.00800
3.1 PSA
131.01000
3.1 logP
3.74480
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R61
4.1 Safety Statements
S22;S36/37/39;S53;S45
4.1 Hazard Declaration
H360
4.1 RIDADR
UN 1230 3/PG 2
4.1 Caution Statement
P201-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
CB2625000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 330.739g/mol
  • Molecular Formula: C19H20N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 330.0077203
  • Monoisotopic Mass: 330.0077203
  • Complexity: 481
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 131
  • Heavy Atom Count: 21
  • 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: AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA==
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