CAS No.: 153-61-7 — Cephalothin (头孢噻吩酸)

1. Primary Information

English name:	Cephalothin
CAS No.:	153-61-7
Molecular formula:	C₁₆H₁₆N₂O₆S₂
Molecular weight:	396.4 g/mol
SMILES:	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
Structural class:
Other identifiers:	Cefalotin Cefalotina Normon Cefalotina Sodica Spaly Ceftina Cephalothin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥99%	240	2-8℃	in stock	-
Kehua Intelligence	5g	97%	72	2-8℃	in stock	-
Kehua Intelligence	25g	97%	304	2-8℃	in stock	-
Kehua Intelligence	100g	97%	752	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 42 44 0 1 0 0 0 0 0999 V2000 -0.6675 1.8769 -1.5054 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -0.3938 -0.7022 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -0.2220 2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 0.1451 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -1.1381 2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.2045 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -2.4701 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 -1.6078 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 0.6064 0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 1.7317 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 1.9474 0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9566 1.8977 0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5181 0.5707 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.1917 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 0.0853 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 1.2372 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -0.7049 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 1.3942 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -1.4044 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 1.2597 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -0.1460 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -0.4339 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -1.2998 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 -2.4379 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -2.0881 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 0.5817 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 2.6822 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 2.6966 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 2.0625 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 0.9084 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 1.8658 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -1.1178 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -1.5445 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 2.0063 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 1.4842 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -1.9231 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -1.3457 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -3.4610 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 -2.7465 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 1.3869 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2710 0.9764 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 0.1066 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

4.2 InChI

InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

4.3 InChIKey

XIURVHNZVLADCM-IUODEOHRSA-N

4.4 Canonical SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O

4.5 Isomeric SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=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)