CAS No.: 1012-05-1 — DL-Homophenylalanine (DL-高苯丙氨酸)

1. Primary Information

English name:	DL-Homophenylalanine
CAS No.:	1012-05-1
Molecular formula:	C₁₀H₁₃NO₂
Molecular weight:	179.22 g/mol
SMILES:	C1=CC=C(C=C1)CCC(C(=O)O)N
Structural class:
Other identifiers:	(S)-2-amino-4-phenylbutanoic acid 2-amino-4-phenylbutanoic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	BR，98%	22	RT	in stock	-
Kehua Intelligence	5g	BR，98%	64	RT	in stock	-
Kehua Intelligence	25g	BR，98%	272	RT	in stock	-
Kehua Intelligence	100g	BR，98%	880	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 26 0 1 0 0 0 0 0999 V2000 -2.9501 1.7265 0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 0.4646 -1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -1.8289 -0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 -0.4728 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -0.3357 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.6183 0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3062 -0.1158 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 1.1778 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 -1.2112 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 0.5513 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.3813 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -1.0076 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 0.2886 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -1.3325 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 0.4084 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 -1.2287 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 0.4955 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.6834 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 2.0350 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -2.2243 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -1.9737 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -2.6412 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 2.3904 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 -1.8585 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 0.4469 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 2.4737 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-amino-4-phenylbutanoic acid

4.2 InChI

InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)

4.3 InChIKey

JTTHKOPSMAVJFE-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)CCC(C(=O)O)N

4.5 Isomeric SMILES

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)