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

• ChemBase ID: 104373
• Molecular Formular: C23H28ClN3O7
• Molecular Mass: 493.93732
• Monoisotopic Mass: 493.16157793
• SMILES: Cl.CN(C)C1C2CC3Cc4c(c(O)ccc4N(C)C)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(C1CC1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C.Cl
• InChI: InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H
• InChIKey: GLMUAFMGXXHGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC Traditional name: @minocycline hydrochloride
• Synonyms: MINOCYCLINE

Database IDs

• CAS Number: 13614-98-7
• EC Number: 237-099-7
• PubChem SID: 162091452
• PubChem CID: 54706380

CALCULATED PROPERTIES

• Acid pKa: -2.2551746
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -3.4607291
• LogD (pH = 7.4): -5.0696445
• Log P: -3.3341916
• Molar Refractivity: 122.5402 cm^3
• Polarizability: 45.459297 Å^3
• Polar Surface Area: 164.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: QI7630500

DETAILS

MP Biomedicals - 02155718

Hydrochloride Yellow crystals.