CAS No.: 169274-78-6 — 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (Ro 25-6981 )

1. Primary Information

English name:	4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CAS No.:	169274-78-6
Molecular formula:	C₂₂H₂₉NO₂
Molecular weight:	339.5 g/mol
SMILES:	CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O
Structural class:
Other identifiers:	alpha-(4-hydroxyphenyl)-beta-methyl--4-(phenylmethyl)-1-piperidine propanol Ro 25-6981 Ro-25-6981 Ro25,6981

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	792	RT	in stock	-
Kehua Intelligence	10mg	98%	1104	RT	in stock	-
Kehua Intelligence	50mg	98%	3920	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 54 56 0 1 0 0 0 0 0999 V2000 4.4068 1.8092 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -3.8519 -0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 1.6166 -0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 0.7821 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 0.9205 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 1.6893 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 0.6972 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 1.4401 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.4260 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.1041 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 1.7635 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8001 1.4984 0.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9764 -0.0485 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 3.2114 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 0.0633 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 -1.0098 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -0.1363 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -0.2050 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -0.9491 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 -2.0784 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8549 -1.2050 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 -2.1760 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -1.5280 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -2.2720 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 -2.5615 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -0.2539 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 1.9166 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.1894 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 1.5143 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 2.7427 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 0.8579 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.3483 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 0.4320 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 2.1531 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 0.3959 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 2.0769 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 1.3327 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 2.0108 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 1.1401 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 2.1764 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 3.3825 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 3.4534 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 3.9202 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -0.9450 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 0.6180 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 1.5693 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.5912 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -0.7436 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6541 -2.8347 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 -1.2800 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9571 -3.0078 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.7402 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -3.0727 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -3.8669 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 25 1 0 0 0 0 2 54 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

4.2 InChI

InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1

4.3 InChIKey

WVZSEUPGUDIELE-HTAPYJJXSA-N

4.4 Canonical SMILES

CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O

4.5 Isomeric SMILES

C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)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)