CAS No.: 368-16-1 — 3-Methyl-L-histidine (3-甲基-L-组氨酸)

1. Primary Information

English name:	3-Methyl-L-histidine
CAS No.:	368-16-1
Molecular formula:	C₇H₁₁N₃O₂
Molecular weight:	169.18 g/mol
SMILES:	CN1C=NC=C1CC(C(=O)O)N
Structural class:
Other identifiers:	3-methylhistidine 3-methylhistidine dihydrochloride 3-methylhistidine hydride N tau-methylhistidine N(tau)-methylhistidine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	98%	280	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	464	2-8℃	in stock	-
Kehua Intelligence	250mg	98%	696	2-8℃	in stock	-
Kehua Intelligence	1g	98%	2120	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 1 0 0 0 0 0999 V2000 -1.6995 -1.4607 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -0.8272 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 0.6492 -0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 1.7886 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -1.4796 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 0.7245 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 0.7150 -0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8858 0.0104 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -1.2841 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -0.2961 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -0.5839 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 2.0440 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 0.2496 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 1.7554 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 0.8792 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -2.0989 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8108 -0.0687 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 2.3105 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 2.6367 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 2.2099 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 1.6587 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 1.7574 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -2.3055 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid

4.2 InChI

InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

4.3 InChIKey

JDHILDINMRGULE-LURJTMIESA-N

4.4 Canonical SMILES

CN1C=NC=C1CC(C(=O)O)N

4.5 Isomeric SMILES

CN1C=NC=C1C[C@@H](C(=O)O)N

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)