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STOCK3S-38407 structure
STOCK3S-38407 structure

STOCK3S-38407

Iupac Name:(3R)-3-amino-2,3-dihydro-1H-inden-5-ol
CAS No.: 169105-01-5
Molecular Weight:149.19
Modify Date.: 2022-03-12 11:34
1. Names and Identifiers
1.1 Name
STOCK3S-38407
1.2 Synonyms

(2-imino-1,10-dimethyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidi n-3-yl))-n-(2-methoxyethyl)carboxamide 2-imino-n-(2-methoxyethyl)-1,10-dimethyl-5-oxo-1,5-dihydro-2h-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide 2-imino-n-(2-methoxyethyl)-1,10-dimethyl-5-oxo-1,5-dihydro-2h-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide 2-imino-n-(2-methoxyethyl)-1,10-dimethyl-5-oxo-2,5-dihydro-1h-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide AC1MSD18 AKOS002225281 AO-022/43360684 F3067-0288 HMS1659E02 MCULE-5859152974 MOLPORT-000-481-605 sr-01000025066 SR-01000025066-1 ST50119989 STK547599 wdlrtdzstqovbx-uhfffaoysa-n ZINC100919442

1.3 CAS No.
169105-01-5
1.4 CID
14873464
1.5 Molecular Formula
C15H19Cl4N3OS (isomer)
1.6 Inchi
InChI=1S/C9H11NO/c10-9-4-2-6-1-3-7(11)5-8(6)9/h1,3,5,9,11H,2,4,10H2/t9-/m1/s1
1.7 InChkey
MOUPGBDOLGDVNW-SECBINFHSA-N
1.8 Canonical Smiles
C1CC2=C(C1N)C=C(C=C2)O
1.9 Isomers Smiles
C1CC2=C([C@@H]1N)C=C(C=C2)O
2. Properties
3.1 Refractive index
1.622
3.1 Precise Quality
149.08400
3.1 PSA
46.25000
3.1 logP
2.03850
3. 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

4. Computational chemical data
  • Molecular Weight: 149.19g/mol
  • Molecular Formula: C15H19Cl4N3OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.9
  • Exact Mass: 149.084063974
  • Monoisotopic Mass: 149.084063974
  • Complexity: 149
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 46.2
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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