CAS No.: 16773-42-5 — Ornidazole (1-(3-氯-2-羟基丙基)-2-甲基-5-硝基咪唑)

1. Primary Information

English name:	Ornidazole
CAS No.:	16773-42-5
Molecular formula:	C₇H₁₀ClN₃O₃
Molecular weight:	219.62 g/mol
SMILES:	CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]
Structural class:
Other identifiers:	Ornidazole Ro 7 0207 Ro 7-0207 Ro 70207 Ro-70207

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	216	RT	in stock	-
Kehua Intelligence	5g	≥98%(HPLC)	24	RT	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	36	RT	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	108	RT	in stock	-
Kehua Intelligence	500g	≥98%(HPLC)	504	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 1 0 0 0 0 0999 V2000 -4.0761 0.3392 -0.7768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 -0.5946 1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 2.0133 0.1772 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8098 2.3165 -0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 -0.4378 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -2.0852 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 1.5480 -0.0733 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8699 0.2415 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 0.5895 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5412 -1.7800 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 0.1645 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 1.3016 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -0.8774 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -2.7391 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 1.0823 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -0.4661 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 1.2445 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 2.2570 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 1.4883 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -0.8264 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -2.7085 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -2.5884 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -3.7590 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.8380 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 3 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

4.2 InChI

InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3

4.3 InChIKey

IPWKIXLWTCNBKN-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=NC=C(N1CC(CCl)O)[N+](=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)