CID 6950483

Base Information

• Chemical Name: CID 6950483
• CAS No.: 154-06-3
• Molecular Formula: C12H14N2O2
• Molecular Weight: 218.25200
• Hs Code.: 2933990090
• Mol file: 154-06-3.mol

Synonyms:

Chemical Property of CID 6950483

Chemical Property:

• Vapor Pressure: 4.48E-09mmHg at 25°C
• Refractive Index: 1.6660 (estimate)
• Boiling Point: 455.1oC at 760 mmHg
• Flash Point: 229.1oC
• PSA: 79.11000
• Density: 1.313g/cm3
• LogP: 2.13100
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.105527694
• Heavy Atom Count: 16
• Complexity: 264

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Methyl-L-tryptophan ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)NC=C2CC(C(=O)[O-])[NH3+]
• Isomeric SMILES: CC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)[O-])[NH3+]

Technology Process of CID 6950483

There total 24 articles about CID 6950483 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.0%

L-serin (56-45-1,83245-15-2) + 5-methyl-1H-indole (614-96-0) → D,L-5-methyltryptophan (154-06-3)

Guidance literature:

L-serin; 5-methyl-1H-indole; With pyridoxal 5'-phosphate; thermotoga maritima with tryptophan synthase β-subunit from pyrococcus furiosus M145T N167D mutant; In aq. phosphate buffer; water; dimethyl sulfoxide; at 75 ℃; for 2h; pH=8; Sealed tube; Enzymatic reaction;

With hydrogenchloride; In water;

DOI:10.1002/anie.201606242

Reference yield: 87.0%

5-methyl-L-tryptophan ethyl ester (355839-74-6) → D,L-5-methyltryptophan (154-06-3)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 50 ℃;

DOI:10.1021/jo001679s

Reference yield: 84.0%

5-methyl-L-tryptophan methyl ester (93299-41-3) → 2-Amino-3-(5-methyl-1H-indol-3-yl)-propionic acid (154-06-3,951-55-3,2283-43-4,99295-79-1,142436-29-1)

Guidance literature:

With sodium hydroxide; In methanol;

upstream raw materials:

5-methyl-DL-tryptophan

5-methyl-N_b-benzyloxycarbonyl-L-tryptophan

5-methyl-L-tryptophan methyl ester

(S)-dimethyl pyrrolidine-1,2-dicarboxylate

Downstream raw materials:

N-(2-aminoethyl)-6-methyl-1-(4-methoxyphenyl )-9H-pyrido[3,4-b]indole-3-carboxamide hydrochloride

C₂₂H₂₂N₄O₂

C₂₁H₁₈N₂O₃

N-(tert-butoxycarbonyl)-DL-5-methyltryptophan

Refernces

• 1、 Yu, Jinhai,Li, Jing,Gao, Xia,Zeng, Shuiyun,Zhang, Hongjuan,Liu, Junzhong,Jiao, Qingcai. "Dynamic Kinetic Resolution for Asymmetric Synthesis of L-Noncanonical Amino Acids from D-Ser Using Tryptophan Synthase and Alanine Racemase". . p. 6618 - 6625. Retrieved 2019/11/03.
• 2、 Remelli, Maurizio,Faccini, Stefania,Conato, Chiara. "Chiral ligand-exchange resolution of underivatized amino acids on a dynamically modified stationary phase for RP-HPTLC". . p. 313 - 318. Retrieved 2014/06/09.