Doxycycline hyclate - analytical standard , CAS No.24390-14-5

CAS: 24390-14-5 Cat. No.: D111942 Molecular Weight: 512.94 Beilstein Registry Number: 5702728 EC Number: 657-194-0 PubChem CID: 54686183

GRADE & PURITY Analytical standard

Synonyms

Doxycycline hydrochloride hydrate (JP17) | Periostat | AKOS025402170 | DOXYCYCLINE HYCLATE [VANDF] | DOXYCYCLINE HYCLATE [ORANGE BOOK] | Doxycycline hyclate 100 microg/mL in Acetonitrile | trans-1,3-Pentadiene, analytical standard | Doxycycline hyclate (i

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Doxycycline hydrochloride hydrate (JP17) | Periostat | AKOS025402170 | DOXYCYCLINE HYCLATE [VANDF] | DOXYCYCLINE HYCLATE [ORANGE BOOK] | Doxycycline hyclate 100 microg/mL in Acetonitrile | trans-1, 3-Pentadiene, analytical standard | Doxycycline hyclate (i

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl.Cl
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;dihydrochloride
• InChIKey: UHHHTIKWXBRCLT-VDBOFHIQSA-N
• INCHI: 1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1
• Isomeric SMILES: CCO.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl.Cl
• WGK Germany: 3
• RTECS: QI8925000
• Alternate CAS: 10592-13-9
• PubChem CID: 54686183
• Molecular Weight: 512.94
• Beilstein: 5702728

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: -104° (C=1,0.01mol/L HCl(MeOH))
• Molecular Weight: 1025.900 g/mol
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 4
• Exact Mass: 1024.31 Da
• Monoisotopic Mass: 1024.31 Da
• Topological Polar Surface Area: 384.000 Ų
• Heavy Atom Count: 70
• Formal Charge: 0
• Complexity: 958.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 6

XLogP3

References

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