sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate

• ChemBase ID: 157228
• Molecular Formular: C15H12I4NNaO5
• Molecular Mass: 816.86713
• Monoisotopic Mass: 816.67920877
• SMILES: c1c(cc(c(c1I)Oc1cc(c(c(c1)I)O)I)I)C[C@@H](C(=O)[O-])N.O.[Na+]
• Canonical SMILES: [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N.O.[Na+]
• InChI: InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m0../s1
• InChIKey: ANMYAHDLKVNJJO-LTCKWSDVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate
• IUPAC Traditional name: sodium levothyroxine(1-) hydrate
• Synonyms: 3,3′,5,5′-Tetraiodo-L-thyronine monosodium salt hydrate; Sodium O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine hydrate; Levothyroxine sodium hydrate; 3,3′,5,5′-四碘代-L-甲状腺原氨酸 单钠盐 水合物; O-(4-羟基-3,5-二碘代苯基)-3,5-二碘代-L-酪氨酸钠 水合物; 左旋甲状腺素钠 水合物

Database IDs

• CAS Number: 25416-65-3
• EC Number: 200-221-4
• MDL Number: MFCD06408007
• PubChem SID: 162251365
• PubChem CID: 23667619

CALCULATED PROPERTIES

• Acid pKa: 0.27336746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.722463
• LogD (pH = 7.4): 3.4409168
• Log P: 3.727307
• Molar Refractivity: 137.6251 cm^3
• Polarizability: 50.34098 Å^3
• Polar Surface Area: 95.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Salt Data: H2O, Na+
• Empirical Formula (Hill Notation): C15H10I4NNaO4 · xH2O
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 32995

Legal Information
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