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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

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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: C_₁₅H_₁₉Cl_₄N_₃OS
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Precise Quality

4.Synthesis Route

5.Computational chemical data

6.Recommended Suppliers