CID 6927614

Base Information

• Chemical Name: CID 6927614
• CAS No.: 76985-09-6
• Molecular Formula: C13H13NO2
• Molecular Weight: 215.252
• Hs Code.: 29224999
• Mol file: 76985-09-6.mol

Synonyms:

Chemical Property of CID 6927614

Chemical Property:

• Appearance/Colour: white fine powder
• Vapor Pressure: 1.54E-07mmHg at 25°C
• Refractive Index: 13 ° (C=1, 1mol/L HCl)
• Boiling Point: 412.3 °C at 760 mmHg
• PKA: 2.21±0.30(Predicted)
• Flash Point: 203.2 °C
• PSA: 63.32000
• Density: 1.254 g/cm³
• LogP: 2.49450
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.094628657
• Heavy Atom Count: 16
• Complexity: 249

Purity/Quality:

99.9% ^*data from raw suppliers

3-(2-Naphthyl)-D-alanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of CID 6927614

There total 42 articles about CID 6927614 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: 92.0%

(S)-N-acetyl-3-(2-naphthyl)alanine (37439-99-9) → L-3-(2-naphthyl)alanine (6960-34-5,14108-60-2,58438-03-2,76985-09-6,106107-92-0)

Guidance literature:

With hydrogenchloride; for 2h; Heating;

DOI:10.1016/0223-5234(91)90056-S

Reference yield: 89.0%

N-(9-fluorenylmethoxycarbonyl)-3-(β-naphthyl)-L-alanine (138774-94-4,186320-03-6) → L-3-(2-naphthyl)alanine (6960-34-5,14108-60-2,58438-03-2,76985-09-6,106107-92-0)

Guidance literature:

With pyrrolidine; In dichloromethane; at 20 ℃; for 0.25h;

DOI:10.1002/anie.201812348

Reference yield: 88.0%

(S)-2-Azido-3-naphthalen-2-yl-propionic acid → L-3-(2-naphthyl)alanine (6960-34-5,14108-60-2,58438-03-2,76985-09-6,106107-92-0)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; for 13h; under 760 Torr;

DOI:10.1021/ja00031a069

upstream raw materials:

(S)-N-acetyl-3-(2-naphthyl)alanine

glycine

2-bromomethylnaphthyl bromide

(S)-methyl 2-amino-3-(naphthalen-2-yl)propanoate

Downstream raw materials:

methyl (S)-2-amino-3-(naphthalen-2-yl)propanoate hydrochloride

Cbz-D-naphthylalanine

N-tert-butoxycarbonyl-3-(2-naphthyl)-L-alanine

N-<(1,1-dimethylethoxy)carbonyl>-2,2-dimethyl-β-alanyl-(2S)-2-hydroxy-4-(methylpentanoyl)-(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenyl-2,7-octadienoyl-3-(2-naphthalenyl)-D-alanine

Refernces

• 1、 Filip, Alina,Nagy, Emma Z. A.,Tork, Souad D.,Bánóczi, Gergely,To?a, Monica I.,Irimie, Florin D.,Poppe, László,Paizs, Csaba,Bencze, László C.. "Tailored Mutants of Phenylalanine Ammonia-Lyase from Petroselinum crispum for the Synthesis of Bulky l- and d-Arylalanines". . p. 2627 - 2633. Retrieved 2018/05/03.
• 2、 -. "METHOD FOR SYNTHESIZING OPTICALLY ACTIVE a-AMINO ACID USING CHIRAL METAL COMPLEX COMPRISING AXIALLY CHIRAL N-(2-ACYLARYL)-2-[5,7-DIHYDRO-6H-DIBENZO[c,e]AZEPIN-6-YL] ACETAMIDE COMPOUND AND AMINO ACID". Paragraph 0313-0315. . Retrieved 2016/05/10.