CAS 1306763-57-4

1 2D Structure

CAS 1306763-57-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-amino-2,3-dihydro-1H-indene-4-carbonitrile;hydrochloride

2.1.2 InChI

InChI=1S/C10H10N2.ClH/c11-6-7-2-1-3-9-8(7)4-5-10(9)12;/h1-3,10H,4-5,12H2;1H/t10-;/m0./s1

2.1.3 InChI Key

NYCLSOKJNLLCHQ-PPHPATTJSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC=C2C1N)C#N.Cl

2.1.5 Isomeric SMILES

C1CC2=C(C=CC=C2[C@H]1N)C#N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1306763-57-4

2. 1213099-69-4

3. (s)-1-amino-2,3-dihydro-1h-indene-4-carbonitrile-hcl

4. (1s)-1-amino-2,3-dihydro-1h-indene-4-carbonitrile;hydrochloride

5. Schembl20841450

6. Dtxsid00693597

7. (1s)-1-amino-2,3-dihydro-1h-indene-4-carbonitrile Hydrochloride

8. (s)-1-amino-2,3-dihydro-1h-indene-4-carbonitrile Hcl

9. Amy16598

10. Mfcd16295046

11. Akos015849560

12. Akos015924418

13. Gs-7234

14. Ac-30369

15. Db-102381

16. Cs-0099888

17. Y10660

18. A901202

19. (s)-1-amino-2,3-dihydro-1h-indene-4-carbonitrilehydrochloride

20. (1s)-1-amino-2,3-dihydro-1h-indene-4-carbonitrile--hydrogen Chloride (1/1)

21. 1h-indene-4-carbonitrile, 1-amino-2,3-dihydro-, Hydrochloride (1:1), (1s)-

22. Ozanimod Intermediate;(s)-1-amino-2,3-dihydro-1h-indene-4-carbonitrile Hydrochloride

2.3 Create Date

2011-09-06

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁ClN₂
Molecular Weight	194.66 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	194.0610761 g/mol
Monoisotopic Mass	194.0610761 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	215
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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CAS 1306763-57-4

Chemistry

2 End Use API

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