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2-Amino-6-carboethoxy-4-methoxybenzothiazole structure
2-Amino-6-carboethoxy-4-methoxybenzothiazole structure

2-Amino-6-carboethoxy-4-methoxybenzothiazole

Iupac Name:(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS No.: 129453-61-8
Molecular Weight:606.777
Modify Date.: 2022-02-23 11:13
1. Names and Identifiers
1.1 Name
2-Amino-6-carboethoxy-4-methoxybenzothiazole
1.2 Synonyms

2-Amino-4-methoxy-benzothiazole-6-carboxylic acid ethyl ester 2-amino-6-carboethoxy-4-methoxybenzothiazole 6-Benzothiazolecarboxylic acid, 2-amino-4-methoxy-, ethyl ester AKOS022664786 amino-methoxy-benzothiazolecarboxylic acid ethyl ester Ethyl 2-amino-4-methoxy-6-benzothiazolecarboxylate

1.3 CAS No.
129453-61-8
1.4 CID
104741
1.5 Molecular Formula
C15H20N2O2S2 (isomer)
1.6 Inchi
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
1.7 InChkey
VWUXBMIQPBEWFH-WCCTWKNTSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
2. Properties
3.1 Melting point
104-106°C
3.1 Refractive index
1.521
3.1 Vapour pressure
3.95E-19mmHg at 25°C
3.1 Precise Quality
606.31700
3.1 PSA
76.74000
3.1 logP
9.54830
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
KG7623000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

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

Danger

Hazard statement(s)

H360 May damage 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

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.

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

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

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: 606.777g/mol
  • Molecular Formula: C15H20N2O2S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 606.31660734
  • Monoisotopic Mass: 606.31660734
  • Complexity: 854
  • Rotatable Bond Count: 14
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 76.7
  • Heavy Atom Count: 41
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB8McBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGwQACAAADxSk2BKyBoAAAgqAAiBCAEBCAAAgIBAIiAAGCIgINiKiERKAcAAkwBEomAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==
6. Question & Answer
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