2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE structure

3D Mol Similar

2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

: Iupac Name：2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide; CAS No.: 95211-68-0; Molecular Weight：210.295; Modify Date.: 2022-11-23 05:00; Introduction:
Pale yellow solid
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1. Names and Identifiers

: 1.1 Name; 2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE; 1.2 Synonyms; (6R)-2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (6S)-2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide 1-BENZOTHIOPHENE-3-CARBOXAMIDE, 2-AMINO-4,5,6,7-TETRAHYDRO-6-METHYL- 2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE 2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID AMIDE AKOS BB-8580 ART-CHEM-BB B006830 ASISCHEM W76235 Benzo[b]thiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-6-methyl-, (6R)- Benzo[b]thiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-6-methyl-, (6S)- Benzo[b]thiophene-3-carboxamide,2-amino-4,5,6,7-tetrahydro-6-methyl- TIMTEC-BB SBB007023; View all

1.3 CAS No.: 95211-68-0

1.4 CID: 2852749

1.5 Molecular Formula: C10H14N2OS (isomer)

1.6 Inchi: InChI=1S/C10H14N2OS/c1-5-2-3-6-7(4-5)14-10(12)8(6)9(11)13/h5H,2-4,12H2,1H3,(H2,11,13)

1.7 InChIkey: LSRQCZCDBRHPHQ-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1CCC2=C(C1)SC(=C2C(=O)N)N

1.9 Isomers Smiles: CC1CCC2=C(C1)SC(=C2C(=O)N)N

2. Properties

2.1 Density: 1.261

2.1 Melting point: 177-181℃

2.1 Boiling point: 336.1°Cat760mmHg

2.1 Refractive index: 1.629

2.1 Flash Point: 157.1°C

2.1 Precise Quality: 210.08300

2.1 PSA: 97.35000

2.1 logP: 2.83550

2.1 Storage: Ambient temperatures.

2.2 Chemical Properties: Pale yellow solid 2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE Preparation Products And Raw materials Raw materials

2.3 pKa: 15.70±0.40(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: 25-36/37/38

3.1 Safety Statements: 45-36/37/39-26

3.1 Hazard Class: IRRITANT

4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

95211-68-0Total: 1 Synthesis Route

589-92-4 90 Suppliers

107-91-5 258 Suppliers

95211-68-0 15 Suppliers

Literatures:
Kranz, Michael; Wall, Michael; Evans, Brian; Miah, Afjal; Ballantine, Stuart; Delves, Chris; Dombroski, Brian; Gross, Jeffrey; Schneck, Jessica; Villa, James P.; Neu, Margarete; Somers, Don O. Bioorganic and Medicinal Chemistry, 2009 , vol. 17, # 14 p. 5336 - 5341
Yield: ~49%

6. Precursor and Product

precursor:

107-91-5

589-92-4

product :

137438-23-4

95211-71-5

7. Computational chemical data

Molecular Weight: 210.295g/mol
Molecular Formula: C₁₀H₁₄N₂OS
Compound Is Canonicalized: True
XLogP3-AA: 2.3
Exact Mass: 210.08268425
Monoisotopic Mass: 210.08268425
Complexity: 246
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 97.4
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
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: AAADccBzIABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBgAAAHgQQAAAADQCB2AACgYBAAAiMAgFQUACDAIBkCBEAiBEARMgIIDqg1JGAAYBggAAoyUcYiMCOgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==