CAS No.: 51-48-9 — Levothyroxine (L-甲状腺素)

1. Primary Information

English name:	Levothyroxine
CAS No.:	51-48-9
Molecular formula:	C₁₅H₁₁I₄NO₄
Molecular weight:	776.87 g/mol
SMILES:	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Structural class:
Other identifiers:	3,5,3',5'-Tetraiodothyronine Berlthyrox Dexnon Eferox Eltroxin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	BR，98%	120	2-8℃,避光	in stock	-
Kehua Intelligence	5g	BR，98%	400	2-8℃,避光	in stock	-
Kehua Intelligence	25g	BR，98%	1600	2-8℃,避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 35 36 0 1 0 0 0 0 0999 V2000 0.1456 -0.7021 -3.2374 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -2.5402 2.5616 I 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 -0.2322 -0.4190 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 3.3285 1.1090 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -1.8017 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 2.1698 -0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 1.8399 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 2.3590 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 0.6242 1.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -0.8508 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 0.5785 0.7604 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5991 -1.1048 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -1.5827 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.8548 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 -1.5708 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.0897 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 -1.8174 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 1.5710 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -0.7591 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 0.4555 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -0.9539 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 0.0980 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 1.5074 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 1.3287 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 -1.0719 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -1.5837 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 0.9214 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.7676 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -0.4826 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 0.0053 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 0.2563 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.6444 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 -1.9213 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 2.8182 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8199 2.0536 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

4.2 InChI

InChI=1S/C15H11I4NO4/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)/t12-/m0/s1

4.3 InChIKey

XUIIKFGFIJCVMT-LBPRGKRZSA-N

4.4 Canonical SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N

4.5 Isomeric SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 0.5 0 0
M  V30 2 C 3.4641 -2.05391e-15 0 0
M  V30 3 C 3.4641 -1 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 1.73205 -1 0 0
M  V30 6 C 1.73205 -1.47105e-15 0 0
M  V30 7 I 0.866025 0.5 0 0
M  V30 8 O 0.866025 -1.5 0 0
M  V30 9 C 1.67067e-16 -1 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 C -1.73205 -1 0 0
M  V30 12 C -1.73205 -5.82867e-16 0 0
M  V30 13 C -0.866025 0.5 0 0
M  V30 14 C 0 -0 0 0
M  V30 15 I -0.866025 1.5 0 0
M  V30 16 O -2.59808 0.5 0 0
M  V30 17 I -2.59808 -1.5 0 0
M  V30 18 I 2.59808 -2.5 0 0
M  V30 19 C 4.33013 0.5 0 0
M  V30 20 C 5.19615 -3.08087e-15 0 0
M  V30 21 C 5.19615 -1 0 0
M  V30 22 O 4.33013 -1.5 0 0
M  V30 23 O 6.06218 -1.5 0 0
M  V30 24 N 6.06218 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 2 19
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 18
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 17
M  V30 17 1 12 13
M  V30 18 1 12 16
M  V30 19 2 13 14
M  V30 20 1 13 15
M  V30 21 1 19 20
M  V30 22 1 20 21
M  V30 23 1 20 24
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)