CAS No.: 551-16-6 — 6-Aminopenicillanic acid (6-氨基青霉素酸)

1. Primary Information

English name:	6-Aminopenicillanic acid
CAS No.:	551-16-6
Molecular formula:	C₈H₁₂N₂O₃S
Molecular weight:	216.26 g/mol
SMILES:	CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
Structural class:
Other identifiers:	6-aminopenicillanic acid 6-APA cpd aminopenicillanic acid aminopenicillanic acid, potassium salt aminopenicillanic acid, sodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	120	2-8℃	in stock	-
Kehua Intelligence	5g	BR，98%	24	2-8℃	in stock	-
Kehua Intelligence	25g	BR，98%	40	2-8℃	in stock	-
Kehua Intelligence	100g	BR，98%	152	2-8℃	in stock	-
Kehua Intelligence	500g	BR，98%	416	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 27 0 1 0 0 0 0 0999 V2000 0.5847 2.0881 0.1279 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -2.0182 -0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.0851 -0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -2.0489 0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -0.4941 0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 0.8254 -0.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 0.6185 1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0623 1.2570 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -0.2207 -0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5356 0.0117 0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6430 -1.0843 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 1.4978 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 1.8728 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -1.2200 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 0.6205 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -0.4114 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.3688 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 1.0377 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.5689 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 1.0843 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 2.9455 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 1.7494 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 1.4053 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 0.3285 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 1.6639 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -1.7320 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

4.2 InChI

InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

4.3 InChIKey

NGHVIOIJCVXTGV-ALEPSDHESA-N

4.4 Canonical SMILES

CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C

4.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C

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)