(4S,4aS,5aR,12aS)-9-amino-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: 67672
• Molecular Formular: C23H29ClN4O7
• Molecular Mass: 508.95196
• Monoisotopic Mass: 508.17247697
• SMILES: C1(=C(C(=O)[C@@]2([C@H]([C@@H]1N(C)C)C[C@H]1C(=C2O)C(=O)c2c(C1)c(cc(c2O)N)N(C)C)O)C(=O)N)O.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)N)N(C)C)O)O)C.Cl
• InChI: InChI=1S/C23H28N4O7.ClH/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29;/h7-8,10,16,28,30-31,34H,5-6,24H2,1-4H3,(H2,25,33);1H/t8-,10-,16-,23-;/m0./s1
• InChIKey: KYFXMIINWSZGCG-KBTHSJHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,5aR,12aS)-9-amino-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: (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide hydrochloride
• Synonyms: 9-Amino minocycline hydrochloride

Database IDs

• CAS Number: 149934-21-4
• MDL Number: MFCD00919549
• PubChem SID: 162033407
• PubChem CID: 54735209

CALCULATED PROPERTIES

• Acid pKa: 0.31345773
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -4.5910063
• LogD (pH = 7.4): -5.8583064
• Log P: -4.5579295
• Molar Refractivity: 127.2406 cm^3
• Polarizability: 46.621567 Å^3
• Polar Surface Area: 190.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 85+%