CAS No.: 94-07-5 — Synephrine (辛弗林)

1. Primary Information

English name:	Synephrine
CAS No.:	94-07-5
Molecular formula:	C₉H₁₃NO₂
Molecular weight:	167.20 g/mol
SMILES:	CNCC(C1=CC=C(C=C1)O)O
Structural class:
Other identifiers:	Oxedrine Sympaethamin Synephrin Synephrine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	72	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	96%	144	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	96%	400	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 1 0 0 0 0 0999 V2000 -1.5330 2.3573 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -0.8716 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -1.1713 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.0957 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4828 0.1224 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.5759 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.4080 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.2569 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -0.0786 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -0.2299 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.3975 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 -2.0672 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 1.2886 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -0.0022 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 0.5785 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 0.6515 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.3911 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -1.0382 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -0.2047 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -0.4742 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 2.6791 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -1.6664 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -3.0303 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 -2.2577 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -0.9237 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[1-hydroxy-2-(methylamino)ethyl]phenol

4.2 InChI

InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

4.3 InChIKey

YRCWQPVGYLYSOX-UHFFFAOYSA-N

4.4 Canonical SMILES

CNCC(C1=CC=C(C=C1)O)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -2 0 0
M  V30 2 N 0.866025 -1.5 0 0
M  V30 3 C -4.44089e-16 -2 0 0
M  V30 4 C -0.866025 -1.5 0 0
M  V30 5 C -0.866025 -0.5 0 0
M  V30 6 C -1.73205 -6.66134e-16 0 0
M  V30 7 C -1.73205 1 0 0
M  V30 8 C -0.866025 1.5 0 0
M  V30 9 C -5.55112e-17 1 0 0
M  V30 10 C -0 -0 0 0
M  V30 11 O -0.866025 2.5 0 0
M  V30 12 O -1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 12
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 8 11
M  V30 12 2 9 10
M  V30 END BOND
M  V30 END CTAB
M  END

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)