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

• ChemBase ID: 104883
• Molecular Formular: C21H22Cl2N2O8
• Molecular Mass: 501.31398
• Monoisotopic Mass: 500.07532103
• SMILES: Cl.CN(C)C1C2CC3C(O)c4c(c(O)ccc4Cl)C(=O)C3=C(O)C2(O)C(=O)C(=C1O)C(=O)N
• Canonical SMILES: CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1O)c(Cl)ccc2O)O)O)C.Cl
• InChI: InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H
• InChIKey: GVSJQNRGSCOSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC Traditional name: @demeclocycline hydrochloride
• Synonyms: 7-Chloro-6-demethyltetracycline; DEMECLOCYCLINE HYDROCHLORIDE

Database IDs

• CAS Number: 64-73-3
• EC Number: 200-592-2
• PubChem SID: 162093338
• PubChem CID: 54738647

CALCULATED PROPERTIES

• Acid pKa: -2.5592184
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -4.3682384
• LogD (pH = 7.4): -6.1644874
• Log P: -3.2341983
• Molar Refractivity: 114.3549 cm^3
• Polarizability: 43.324028 Å^3
• Polar Surface Area: 181.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: QI7700000

DETAILS

MP Biomedicals - 02157540

Hydrochloride
Crystalline