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

• ChemBase ID: 102774
• Molecular Formular: C22H25ClN2O8
• Molecular Mass: 480.8955
• Monoisotopic Mass: 480.12994345
• SMILES: Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(=C1O)C(=O)N)C(=O)c1c(O)cccc1C3(C)O
• Canonical SMILES: CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C.Cl
• InChI: InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);1H
• InChIKey: XMEVHPAGJVLHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC Traditional name: quatrimycin hydrochloride
• Synonyms: ACHROMYCIN HCl; POLYCYCLINE HCl; TETRACYCLINE HYDROCHLORIDE

Database IDs

• CAS Number: 64-75-5
• EC Number: 200-593-8
• PubChem SID: 162089063
• PubChem CID: 54686181

CALCULATED PROPERTIES

• Acid pKa: -2.2437224
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -4.3970165
• LogD (pH = 7.4): -6.222226
• Log P: -3.5476153
• Molar Refractivity: 114.1883 cm^3
• Polarizability: 43.205765 Å^3
• Polar Surface Area: 181.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 214°C

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: QI9100000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02103011

Not less than 900 μg/mg. Yellow crystalline powder