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STOCK6S-95516 structure
STOCK6S-95516 structure

STOCK6S-95516

Iupac Name:[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
CAS No.: 33286-22-5
Molecular Weight:450.97878
Modify Date.: 2022-04-17 16:19
1. Names and Identifiers
1.1 Name
STOCK6S-95516
1.2 Synonyms

6-(4-fluoro-2-methoxyphenyl)-2-[(2e)-3-phenylprop-2-en-1-yl]pyridazin-3(2h)-one 6-(4-fluoro-2-methoxyphenyl)-2-[(2e)-3-phenylprop-2-en-1-yl]pyridazin-3-one AKOS005661094 BG00665766 MOLPORT-008-334-247 STK931055 ZINC40266736

1.3 CAS No.
33286-22-5
1.4 CID
62920
1.5 Molecular Formula
C18H21N3O3 (isomer)
1.6 Inchi
InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1
1.7 InChkey
HDRXZJPWHTXQRI-BHDTVMLSSA-N
1.8 Canonical Smiles
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
1.9 Isomers Smiles
CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
2. Properties
3.1 Melting point
210-215℃
3.1 Refractive index
118 ° (C=1, H2O)
3.1 Precise Quality
450.13800
3.1 PSA
84.38000
3.1 logP
4.23550
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R40
4.1 Safety Statements
S36/37;S45
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H225-H302 + H312 + H332-H319
4.1 RIDADR
3249
4.1 Caution Statement
P210-P261-P302 + P352 + P312-P304 + P340 + P312-P337 + P313-P403 + P235
4.1 WGK Germany
3
4.1 RTECS
DL0310000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 450.97878g/mol
  • Molecular Formula: C18H21N3O3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 450.1380062
  • Monoisotopic Mass: 450.1380062
  • Complexity: 565
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 84.4
  • Heavy Atom Count: 30
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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