CAS No.: 22608-58-8 — 3-((2-Chloroethyl)amino)propyl dihydrogen phosphate (Ifosfamide impurity A)

1. Primary Information

English name:	3-((2-Chloroethyl)amino)propyl dihydrogen phosphate
CAS No.:	22608-58-8
Molecular formula:	C₅H₁₃ClNO₄P
Molecular weight:	217.59 g/mol
SMILES:	C(CNCCCl)COP(=O)(O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	≥90%	496	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 24 0 0 0 0 0 0 0999 V2000 -6.4869 -0.4997 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 0.0266 -0.0108 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 0.6584 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -0.9974 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.9554 1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 1.0300 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 0.5021 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 0.5892 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -0.3069 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -0.2288 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 -0.3408 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 0.5227 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 1.2538 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 1.2485 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.9420 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.9625 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -0.8676 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -0.8611 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 1.0991 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.9565 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -1.0163 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 1.1943 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 1.1256 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 -1.4615 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -1.3987 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 10 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(2-chloroethylamino)propyl dihydrogen phosphate

4.2 InChI

InChI=1S/C5H13ClNO4P/c6-2-4-7-3-1-5-11-12(8,9)10/h7H,1-5H2,(H2,8,9,10)

4.3 InChIKey

PITFYGYGJBKWBD-UHFFFAOYSA-N

4.4 Canonical SMILES

C(CNCCCl)COP(=O)(O)O

4.5 Isomeric SMILES

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)