CAS No.: 531-35-1 — (+)-Isopilocarpine (Isopilocarpine)

1. Primary Information

English name:	(+)-Isopilocarpine
CAS No.:	531-35-1
Molecular formula:	C₁₁H₁₆N₂O₂
Molecular weight:	208.26 g/mol
SMILES:	CCC1C(COC1=O)CC2=CN=CN2C
Structural class:
Other identifiers:	Hydrochloride, Pilocarpine Isopilocarpine Isoptocarpine Nitrate, Pilocarpine Ocusert

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	≥90%	1160	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 1 0 0 0 0 0999 V2000 -1.8736 1.8864 0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 0.8650 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 -0.8234 0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 0.9801 -0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 0.0670 0.0030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9492 -0.2378 -0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5485 -0.4425 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 1.5767 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -1.6222 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 0.8599 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -0.0486 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -1.8513 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 1.0502 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -0.1598 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 -2.0997 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -0.3426 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 -0.0890 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -0.0362 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -1.5313 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 1.9530 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 2.0866 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -1.7790 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -2.3764 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -1.3906 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 -1.4897 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 -2.9258 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 1.8946 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 -0.5501 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -2.4265 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -1.9891 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -2.8244 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

4.2 InChI

InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1

4.3 InChIKey

QCHFTSOMWOSFHM-WCBMZHEXSA-N

4.4 Canonical SMILES

CCC1C(COC1=O)CC2=CN=CN2C

4.5 Isomeric SMILES

CC[C@@H]1[C@H](COC1=O)CC2=CN=CN2C

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)