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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