4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase ID: 105901
• Molecular Formular: C22H25ClN2O8
• Molecular Mass: 480.8955
• Monoisotopic Mass: 480.12994345
• SMILES: Cl.CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2C(=O)c2c1cccc2O)O)O
• Canonical SMILES: CN(C1C(=C(C(=O)N)C(=O)C2(C1C(O)C1C(C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.Cl
• InChI: InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(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;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H
• InChIKey: RUYHIJHUVHIMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC Traditional name: vibramycin hydrochloride
• Synonyms: Biocamycin; Doxigalumicina; Doxycycline hyclate; Doxy-II; Midoxin; Novadox; Retens; Tetradox; Vibradox; Hydramycin; DOXYCYCLINE HYDROCHLORIDE

Database IDs

• CAS Number: 10592-13-9
• EC Number: 234-198-7
• PubChem SID: 162088990
• PubChem CID: 54681535

CALCULATED PROPERTIES

• Acid pKa: -2.235276
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -4.28254
• LogD (pH = 7.4): -6.187371
• Log P: -3.435637
• Molar Refractivity: 113.8919 cm^3
• Polarizability: 43.13817 Å^3
• Polar Surface Area: 181.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light
• RTECS: QI8925000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02195044

Hydrochloride