Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals
3H-Pyrazol-3-one,2,4-dihydro-5-(2-hydroxyphenyl)-2-[4-(methylthio)phenyl]- structure
3H-Pyrazol-3-one,2,4-dihydro-5-(2-hydroxyphenyl)-2-[4-(methylthio)phenyl]- structure

3H-Pyrazol-3-one,2,4-dihydro-5-(2-hydroxyphenyl)-2-[4-(methylthio)phenyl]-

Iupac Name:(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CAS No.:64221-86-9
Molecular Weight:299.35
1. Names and Identifiers
1.1 Name
3H-Pyrazol-3-one,2,4-dihydro-5-(2-hydroxyphenyl)-2-[4-(methylthio)phenyl]-
1.2 CAS No.
64221-86-9
1.3 CID
104838
1.4 Molecular Formula
C9H12NO3S2?BR (isomer)
1.5 Inchi
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1
1.6 InChkey
ZSKVGTPCRGIANV-ZXFLCMHBSA-N
1.7 Canonical Smiles
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
1.8 Isomers Smiles
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
2. 3D Conformer
3. Properties
3.1 Melting Point
106-111 C
3.2 Refractive Index
1.721
4. Safety and Handling
4.1 Risk Statements
36/37/38
4.2 Safety Statements
26-27-36/37/39
5. 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

6. Computational chemical data
  • Molecular Weight:299.35g/mol
  • Molecular Formula:C9H12NO3S2?BR
  • Compound Is Canonicalized:True
  • Exact Mass:299.094
  • Monoisotopic Mass:299.094
  • Complexity:491
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:142A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:3
  • 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: AAADceBzOABAAAAAAAAAAAAAAABYAQAAAAAAAAAABAAAAAAAAAAAHgQQCAAADTzlwAaDCANAAgio AAXRfAAAAAEgABAACIGIAEgCFB4ggCAEUAAGpgC4EQOYAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Recommended Suppliers
Global182SuppliersView all >>
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:breeduan@crovellbio.com
Factory Supply imipenem CAS 64221-86-9
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Kilogram
  • Time: 2021/08/10
Inquire
  • Products:Division I, the main production Lead acetate phenylacetamide Cyromazine quality is very good!
  • Tel:86-311-66561638
  • Email:xing@yan-xi.com
  • Products:Professional production of steroids. API intermediates
  • Tel:86-597-2500105
  • Email:tianhua-contact@foxmail.com
Imipenem
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 20 USD/Kilogram
  • Time: 2020/12/04
Inquire
  • Products:chemical industry and Pharmaceutical Intermediates products
  • Tel:0086-0311-88888888
  • Email:lisa@zhanyaobio.com
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 6-[(1R)-1-hydroxyethyl]-3-[[2-
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Kilogram
  • Time: 2021/08/09
Inquire
  • Products:Chemicals,Drugs ,Blotter ,Pill,Raw...
  • Tel:1-0-8283514287
  • Email:SROOCHEM@protonmail.com
Imipenem
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1200 USD/Kilogram
  • Time: 2021/07/15
Inquire