CAS No.: 716-61-0 — (1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol (D-(-)-苏-2-氨基-1-(4-硝基苯基)-1,3-丙二醇)

1. Primary Information

English name:	(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
CAS No.:	716-61-0
Molecular formula:	C₉H₁₂N₂O₄
Molecular weight:	212.20 g/mol
SMILES:	C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]
Structural class:
Other identifiers:	1-(4'-nitrophenyl)-2-aminopropane-1,3-diol 1-(4'-nitrophenyl)-2-aminopropane-1,3-diol mono-hydrochloride, (S-(R,R))-isomer 1-(4'-nitrophenyl)-2-aminopropane-1,3-diol, (R,R)-(+-)-isomer 1-(4'-nitrophenyl)-2-aminopropane-1,3-diol, (R,S)-(+-)-isomer 1-(4'-nitrophenyl)-2-aminopropane-1,3-diol, (R-(R,R))-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	192	2-8℃	in stock	-
Kehua Intelligence	10g	98%	32	2-8℃	in stock	-
Kehua Intelligence	25g	98%	52	2-8℃	in stock	-
Kehua Intelligence	100g	98%	192	2-8℃	in stock	-
Kehua Intelligence	500g	98%	880	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 1 0 0 0 0 0999 V2000 2.0844 2.1805 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -2.3996 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 -0.3428 -0.9454 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1062 -0.6599 1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 0.3511 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -0.3584 0.0965 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9046 0.9769 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8483 -0.1256 0.2626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4361 0.6233 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -1.4280 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 0.6398 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 0.2905 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 0.3132 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 -0.0362 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 -0.0249 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 1.2116 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.3301 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 -1.2767 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -1.8452 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 0.9007 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 0.2868 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 1.2369 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 0.5525 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 0.3322 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 -0.2923 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 2.8335 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 -2.5460 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 M CHG 2 3 -1 6 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

4.2 InChI

InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1

4.3 InChIKey

OCYJXSUPZMNXEN-RKDXNWHRSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]

4.5 Isomeric SMILES

C1=CC(=CC=C1[C@H]([C@@H](CO)N)O)[N+](=O)[O-]

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)