CAS No.: 110871-86-8 — Sparfloxacin (司帕沙星)

1. Primary Information

English name:	Sparfloxacin
CAS No.:	110871-86-8
Molecular formula:	C₁₉H₂₂F₂N₄O₃
Molecular weight:	392.4 g/mol
SMILES:	CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F
Structural class:
Other identifiers:	5-amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)- 6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid AT 4140 AT-4140 CI 978 CI-978

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	200mg	HPLC≥95%	172	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	104	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	312	2-8℃	in stock	-
Kehua Intelligence	1g	95%	52	2-8℃	in stock	-
Kehua Intelligence	5g	95%	184	2-8℃	in stock	-
Kehua Intelligence	25g	95%	640	2-8℃	in stock	-
Kehua Intelligence	100g	95%	2240	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 50 53 0 1 0 0 0 0 0999 V2000 0.5941 -2.1391 0.7648 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 2.2568 0.0477 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 2.5862 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 1.7831 -1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0706 0.1645 0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.3323 0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -0.3892 0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 0.0533 -0.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 3.2088 -0.3335 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.7739 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -3.6208 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 -3.8064 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -0.4384 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 -0.7358 -1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6120 1.0683 0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2424 -1.4157 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 0.3987 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 0.0504 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -0.8524 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 0.9267 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -0.8572 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 1.8351 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 0.4181 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 1.3924 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 1.4164 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -1.7783 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 1.8337 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 0.7469 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -2.9793 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -4.3968 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 -3.2173 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -3.4943 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -4.6964 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 -0.0655 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 1.7818 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -1.9662 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 -2.1506 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.2742 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 1.1413 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 -1.6194 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -0.5721 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 -1.3002 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4911 -2.4787 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -2.3596 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 2.6238 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 1.1753 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 2.3084 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 3.5926 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 3.8197 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 2.0340 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 28 1 0 0 0 0 4 50 1 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 41 1 0 0 0 0 9 22 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

4.2 InChI

InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

4.3 InChIKey

DZZWHBIBMUVIIW-DTORHVGOSA-N

4.4 Canonical SMILES

CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F

4.5 Isomeric SMILES

C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F

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)