Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Others
1,2-Benzisothiazol-3(2H)-one,5-methyl-2-[[(4-nitrophenyl)methylene]amino]- structure
1,2-Benzisothiazol-3(2H)-one,5-methyl-2-[[(4-nitrophenyl)methylene]amino]- structure

1,2-Benzisothiazol-3(2H)-one,5-methyl-2-[[(4-nitrophenyl)methylene]amino]-

Iupac Name:(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CAS No.:64-75-5
Molecular Weight:444.44
1. Names and Identifiers
1.1 Name
1,2-Benzisothiazol-3(2H)-one,5-methyl-2-[[(4-nitrophenyl)methylene]amino]-
1.2 CAS No.
64-75-5
1.3 CID
54704426
1.4 Molecular Formula
C15H11CLN2OS (isomer)
1.5 Inchi
InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15-,21+,22-;/m0./s1
1.6 InChkey
YCIHPQHVWDULOY-FMZCEJRJSA-N
1.7 Canonical Smiles
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl
1.8 Isomers Smiles
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl
2. Properties
2.1 Melting Point
223℃
2.2 Vapour
5.82E-27mmHg at 25°C
2.3 Refractive Index
-253 ° (C=0.5, 0.1mol/L HCl)
2.4 Alpha
-252 o (C=0.5, H2O)
3. Safety and Handling
3.1 Risk Statements
R36/37/38
3.2 Safety Statements
S26;S36
3.3 HazardClass
3
3.3 Transport
HAZARD
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P201 Obtain special instructions before use.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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:444.44g/mol
  • Molecular Formula:C15H11CLN2OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2
  • Exact Mass:444.153
  • Monoisotopic Mass:444.153
  • Complexity:971
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:182A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:5
  • 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: AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyBoNAAgCI AqFSEAKCAAAgIAAIiAHOCMgJJz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYAADAAAAAAAAAA AA==
7. Recommended Suppliers
Global240SuppliersView all >>
  • Products:API
  • Tel:0086-27-59207850
  • Email:info@fortunachem.com
Stock Tetracycline hydrochloride CAS 64-75-5 with fast delivery
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 35 USD/Kilogram
  • Time: 2021/08/13
Inquire
  • Products:Cangzhou Enke Pharma-tech Co.,Ltd (China) is a leading manufacturer of innovative chemistry products and services throughout the pharmaceutical R&D process and commercial production.
  • Tel:0086-317-5296180
  • Email:sale@enkepharma.com
Tetracycline hydrochloride
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 111 USD/Kilogram
  • Time: 2021/09/28
Inquire
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:breeduan@crovellbio.com
Factory Supply Tetracycline hydrochloride CAS 64-75-5
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Kilogram
  • Time: 2021/07/27
Inquire
  • Products:xylazine hcl,phenacetin,4-Methylpropiophenone,(2-Bromoethyl)benzene,4-Methoxybenzoyl chloride
  • Tel:86-311-18032048384
  • Email:grace@hbyingong.com
Best Price Tetracycline Hydrochloride CAS 64-75-5 Tetracycline HCl
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/Gram
  • Time: 2021/07/02
Inquire
  • Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates.
  • Tel:86-431-81915458
  • Email:cathytan@jltely.com
Tetracycline hydrochloride CAS No.: 64-75-5
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Gram
  • Time: 2021/02/01
Inquire