090XO8449J

Synopsis, Chemistry

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Also known as: Ciramadol hcl, Ciradol, Ciramadol hydrochloride [usan], 63323-46-6, Wy-15,705 hcl, 090xo8449j

Molecular Formula

C₁₅H₂₄ClNO₂

Molecular Weight

285.81 g/mol

InChI Key

XBNIHQOJYIOGEU-HWKASLJMSA-N

FDA UNII

090XO8449J

1 2D Structure

090XO8449J

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(R)-dimethylamino-[(1R,2R)-2-hydroxycyclohexyl]methyl]phenol;hydrochloride

2.1.2 InChI

InChI=1S/C15H23NO2.ClH/c1-16(2)15(11-6-5-7-12(17)10-11)13-8-3-4-9-14(13)18;/h5-7,10,13-15,17-18H,3-4,8-9H2,1-2H3;1H/t13-,14+,15-;/m0./s1

2.1.3 InChI Key

XBNIHQOJYIOGEU-HWKASLJMSA-N

2.1.4 Canonical SMILES

CN(C)C(C1CCCCC1O)C2=CC(=CC=C2)O.Cl

2.1.5 Isomeric SMILES

CN(C)[C@H]([C@H]1CCCC[C@H]1O)C2=CC(=CC=C2)O.Cl

2.2 Other Identifiers

2.2.1 UNII

090XO8449J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-cis-2-(alpha-dimethylamino-m-hydroxybenzyl)cyclohexanol.hcl

2. Ciramadol

3. Ciramadol, (1r-1alpha(r*),2alpha)-isomer

4. Phenol, 3-((dimethylamino)(2-hydroxycyclohexyl)methyl)-, Hydrochloride, (1alpha(r*),2alpha)-(-)-

5. Wy-15,705

2.3.2 Depositor-Supplied Synonyms

1. Ciramadol Hcl

2. Ciradol

3. Ciramadol Hydrochloride [usan]

4. 63323-46-6

5. Wy-15,705 Hcl

6. 090xo8449j

7. Ciramadol Hydrochloride (usan)

8. 3-[(r)-dimethylamino-[(1r,2r)-2-hydroxycyclohexyl]methyl]phenol;hydrochloride

9. Wy 15705 Hydrochloride

10. Unii-090xo8449j

11. Einecs 264-099-4

12. Schembl121279

13. Chembl2104041

14. Dtxsid40979443

15. Wy-15705 Hydrochloride

16. Wy-15,705 Hydrochloride

17. Ciramadol Hydrochloride [mi]

18. (-)-(1r,2r)-2-((r)-alpha-(dimethylamino)-m-hydroxybenzyl)cyclohexanol Hydrochloride

19. D03524

20. Q27236440

21. 3-[(dimethylamino)(2-hydroxycyclohexyl)methyl]phenol--hydrogen Chloride (1/1)

22. (-)-(1r,2r)-2-((r)-.alpha.-(dimethylamino)-m-hydroxybenzyl)cyclohexanol Hydrochloride

23. (1r-(1alpha(r*),2alpha)-(3-hydroxy-(alpha-(2-hydroxycyclohexyl)benzyl)dimethylammonium Chloride

24. Phenol, 3-((dimethylamino)(2-hydroxycyclohexyl)methyl)-, Hydrochloride, (1r-(1.alpha.(r*),2.alpha.))- (-)-

25. Phenol, 3-((dimethylamino)(2-hydroxycyclohexyl)methyl)-, Hydrochloride, (1r-(1alpha(r*),2alpha))- (-)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₄ClNO₂
Molecular Weight	285.81 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	285.1495567 g/mol
Monoisotopic Mass	285.1495567 g/mol
Topological Polar Surface Area	43.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	257
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2