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

• ChemBase ID: 157907
• Molecular Formular: C21H24Cl2N2O9
• Molecular Mass: 519.32926
• Monoisotopic Mass: 518.08588572
• SMILES: CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)Cl)O.O.Cl
• 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@H]1O)c(Cl)ccc2O)O)O)C.O.Cl
• InChI: InChI=1S/C21H21ClN2O8.ClH.H2O/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;1H2/t6-,7-,14-,15-,21-;;/m0../s1
• InChIKey: LZJOUJFCRCXBBC-XZJYMHMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrate hydrochloride
• IUPAC Traditional name: demeclocycline hydrate hydrochloride
• Synonyms: Chlorodemethyltetracycline hydrochloride; Demeclocycline hydrochloride hydrate; 去甲基金霉素 盐酸盐; 地美环素 盐酸盐 半水合物

Database IDs

• CAS Number: 64-73-3(anhydrous)
• EC Number: 200-592-2
• MDL Number: MFCD00149217
• Beilstein Number: 5705221
• PubChem SID: 162252043
• PubChem CID: 71312618

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

• RTECS: QI7700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C21H21ClN2O8 · HCl · xH2O

DETAILS

Sigma Aldrich - 46161

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