CAS No.: 88235-25-0 — 7-Nitrobenzoxadiazole-6-aminohexanoic acid (C-6 NBD)

1. Primary Information

English name:	7-Nitrobenzoxadiazole-6-aminohexanoic acid
CAS No.:	88235-25-0
Molecular formula:	C₁₂H₁₄N₄O₅
Molecular weight:	294.26 g/mol
SMILES:	C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCC(=O)O
Structural class:
Other identifiers:	7-nitrobenzoxadiazole-6-aminohexanoic acid N(7-nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid NBD-AMHA

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	98%	800	RT	in stock	-
Kehua Intelligence	100mg	98%	1280	RT	in stock	-
Kehua Intelligence	250mg	98%	2400	RT	in stock	-
Kehua Intelligence	500mg	98%	3440	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 35 36 0 0 0 0 0 0 0999 V2000 -3.6027 2.7387 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6830 -0.9244 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7692 1.1543 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 -2.4535 0.0042 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.2881 -0.3605 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 0.4971 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 2.3513 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 1.6497 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -1.2214 0.0032 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5713 0.3202 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -0.5963 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -0.4375 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 0.1646 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -0.7961 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.1154 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 1.0124 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 -1.2449 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 0.5664 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 -0.7955 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -1.6792 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6339 -0.0608 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 0.9606 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 0.9940 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -1.2530 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 -1.2456 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -1.0595 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.0949 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 0.8096 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 0.8250 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 1.4919 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 -1.4395 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 -1.4224 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -2.0303 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -2.7557 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5436 -0.4540 0.0287 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 21 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 16 2 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 34 1 0 0 0 0 M CHG 2 4 -1 9 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid

4.2 InChI

InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)

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)

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)