CAS No.: 79778-41-9 — Neridronic acid (奈立膦酸)

1. Primary Information

English name:	Neridronic acid
CAS No.:	79778-41-9
Molecular formula:	C₆H₁₇NO₇P₂
Molecular weight:	277.15 g/mol
SMILES:	C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
Structural class:
Other identifiers:	6-AHHDP 6-amino-1-hydroxyhexane-1,1-diphosphonate 6-amino-1-hydroxyhexylidene-1,1-bisphosphonic acid AHHexBP aminohexane bisphosphonate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	≥98%	1120	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 32 0 0 0 0 0 0 0999 V2000 1.7544 -1.5821 0.3489 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 1.5996 0.3332 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0078 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.4033 0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -2.6433 -0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 1.4628 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.6616 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -1.9605 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 1.9570 1.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 0.0084 0.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.0020 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 -0.0302 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -0.0443 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -0.0110 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 0.0085 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -0.0290 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -0.9076 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 0.8406 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -0.9431 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 0.8177 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 0.8762 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 -0.8893 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 0.9100 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -0.8510 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -0.7921 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -0.9415 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2181 0.8226 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -2.1219 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -3.5869 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 2.1945 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 3.6098 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0648 0.0422 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 0.8664 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid

4.2 InChI

InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)

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)