Emixustat Hydrochloride

Synopsis, Chemistry

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Also known as: 1141934-97-5, Emixustat (hydrochloride), Acu-4429 hcl, Emixustat hydrochloride [usan], Ap4of2m98b, Acu-4429 hydrochloride

Molecular Formula

C₁₆H₂₆ClNO₂

Molecular Weight

299.83 g/mol

InChI Key

BPZWRYOUJMDQSY-PKLMIRHRSA-N

FDA UNII

AP4OF2M98B

1 2D Structure

Emixustat Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;hydrochloride

2.1.2 InChI

InChI=1S/C16H25NO2.ClH/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;1H/t16-;/m1./s1

2.1.3 InChI Key

BPZWRYOUJMDQSY-PKLMIRHRSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)COC2=CC=CC(=C2)C(CCN)O.Cl

2.1.5 Isomeric SMILES

C1CCC(CC1)COC2=CC=CC(=C2)[C@@H](CCN)O.Cl

2.2 Other Identifiers

2.2.1 UNII

AP4OF2M98B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1141934-97-5

2. Emixustat (hydrochloride)

3. Acu-4429 Hcl

4. Emixustat Hydrochloride [usan]

5. Ap4of2m98b

6. Acu-4429 Hydrochloride

7. (r)-3-amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol Hydrochloride

8. Benzenemethanol, Alpha-(2-aminoethyl)-3-(cyclohexylmethoxy)-, Hydrochloride (1:1), (alphar)-

9. (1r)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;hydrochloride

10. Emixustat Hydrochloride (usan)

11. (1r)-3-amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol Hydrochloride

12. Unii-ap4of2m98b

13. (1r)-3-amino-1-(3-(cyclohexylmethoxyl)phenyl)propan-1-ol Hcl

14. (1r)-3-amino-1-[3-(cyclohexylmethoxyl)phenyl]propan-1-ol Hcl

15. Emixustat Hydrochlorde

16. Emixustatl Hcl

17. Emixustat (acu-4429)

18. Schembl2206235

19. Chembl2107829

20. Dtxsid00150670

21. Ex-a1346

22. Hy-19720a

23. Mfcd28400873

24. Cs-5622

25. Emixustat Hydrochloride [who-dd]

26. As-77865

27. Acu-4429 Hydrochlorideacu-4429 Hydrochloride

28. D10363

29. F18632

30. A857793

31. Q27274044

32. Benzenemethanol, A-(2-aminoethyl)-3-(cyclohexylmethoxy)-, Hydrochloride (1:1), (ar)-

33. Benzenemethanol, .alpha.-(2-aminoethyl)-3-(cyclohexylmethoxy)-, Hydrochloride (1:1), (.alpha.r)-

2.4 Create Date

2012-09-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₆ClNO₂
Molecular Weight	299.83 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	299.1652068 g/mol
Monoisotopic Mass	299.1652068 g/mol
Topological Polar Surface Area	55.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	241
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