CAS No.: 1380782-27-3 — 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol (T2-aminoalcohol hydrochloride)

1. Primary Information

English name:	4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol
CAS No.:	1380782-27-3
Molecular formula:	C₁₅H₁₅I₂NO₃
Molecular weight:	511.09 g/mol
SMILES:	C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(CO)N)I
Structural class:
Other identifiers:	PIP-box inhibitor T2AA T2AA

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	96%	400	2-8°C	in stock	-
Kehua Intelligence	10mg	96%	640	2-8°C	in stock	-
Kehua Intelligence	25mg	96%	1360	2-8°C	in stock	-
Kehua Intelligence	100mg	96%	4000	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 37 0 1 0 0 0 0 0999 V2000 0.4573 0.5673 3.2609 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 2.3067 -2.5807 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 -3.1051 -0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 1.6096 0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 -2.6101 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -0.8105 -0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -0.7411 -0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8969 0.6887 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 0.9340 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -1.8180 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 1.3908 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 0.7038 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 1.3872 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 0.9306 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 1.6173 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 0.5552 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -0.6784 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 0.7251 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.7422 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 -0.3386 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -1.5722 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 -0.9605 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 1.4158 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 0.9279 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 -1.6500 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 -1.8354 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 1.5647 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 0.3509 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 -1.7370 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 -0.1513 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -3.7487 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -0.8839 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 1.6840 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -2.6987 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 -0.2002 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -3.3851 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol

4.2 InChI

InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1

4.3 InChIKey

NKOSKXJRVWVXRI-JTQLQIEISA-N

4.4 Canonical SMILES

C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(CO)N)I

4.5 Isomeric SMILES

C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](CO)N)I

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)