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

• ChemBase ID: 148369
• Molecular Formular: C22H26N2O9
• Molecular Mass: 462.44984
• Monoisotopic Mass: 462.16383042
• SMILES: C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H](C[C@H]12)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)O)O.O
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.O
• InChI: InChI=1S/C22H24N2O8.H2O/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);1H2/t9-,10-,15-,21+,22-;/m0./s1
• InChIKey: ZRRILXUKODPUEN-FMZCEJRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrate
• IUPAC Traditional name: tetracycline hydrate
• Synonyms: Tetracycline hydrate; 四环素 水合物

Database IDs

• CAS Number: 305833-60-7
• EC Number: 200-481-9
• MDL Number: MFCD09749819
• PubChem SID: 162242545; 24856259
• PubChem CID: 66809668

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: 175-177 °C(lit.)
• Optical Rotation: [α]25/D -255°, c = 1 in 0.1 M HCl

Safety Information

• RTECS: QI8750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C22H24N2O8 · xH2O

DETAILS

Sigma Aldrich - 268054

Frequently Asked Questions
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Packaging
25, 100 g in glass bottle