6-Benzamidohexanoic acid

Base Information

• Chemical Name: 6-Benzamidohexanoic acid
• CAS No.: 956-09-2
• Molecular Formula: C13H17 N O3
• Molecular Weight: 235.283
• Hs Code.: 2924299090
• European Community (EC) Number: 213-477-7
• NSC Number: 3159
• DSSTox Substance ID: DTXSID00241890
• Nikkaji Number: J24.957B
• Wikidata: Q83125451
• ChEMBL ID: CHEMBL122069
• Mol file: 956-09-2.mol

Synonyms:6-Benzamidohexanoic acid;956-09-2;6-(Benzoylamino)hexanoic acid;6-Benzoylamino-hexanoic acid;6-(phenylformamido)hexanoic acid;Hexanoic acid, 6-(benzoylamino)-;6-(phenylformamido)hexanoicacid;EINECS 213-477-7;Hexanoic acid, .epsilon.-benzamido-;6-benzamido-hexanoic acid;E-Benzamido coproic acid;6-benzoylaminocaproic acid;UPCMLD00WMAL442;MLS000530191;N-benzoyl-6-aminohexanoic acid;CHEMBL122069;SCHEMBL1231651;6-(Benzoylamino)hexanoic acid #;DTXSID00241890;NSC3159;HMS2368J22;NSC 3159;NSC-3159;MFCD00224803;STK299259;AKOS000145735;6-[(phenylcarbonyl)amino]hexanoic acid;NCGC00245567-01;SMR000135168;BB 0218645;CS-0321641;FT-0657672;AE-641/00674034;SR-01000404603;SR-01000404603-1

Chemical Property of 6-Benzamidohexanoic acid

Chemical Property:

• Vapor Pressure: 2.36E-10mmHg at 25°C
• Boiling Point: 488.4°Cat760mmHg
• Flash Point: 249.2°C
• PSA: 66.40000
• Density: 1.136g/cm³
• LogP: 2.45230
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 235.12084340
• Heavy Atom Count: 17
• Complexity: 247

Purity/Quality:

98% ^*data from raw suppliers

6-BENZOYLAMINO-HEXANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NCCCCCC(=O)O

Technology Process of 6-Benzamidohexanoic acid

There total 32 articles about 6-Benzamidohexanoic acid 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: 93.3%

sodium 6-aminohexanoate (7234-49-3) + C16H22N3OSi(1+)*CH3O4S(1-) → 6-(benzoylamino)hexanoic acid (956-09-2)

Guidance literature:

for 3h; Ambient temperature;

DOI:10.1016/S0040-4039(01)91411-X

Reference yield: 90.0%

benzoyl chloride (98-88-4) + 6-aminohexanoic acid (60-32-2,93208-38-9) → 6-(benzoylamino)hexanoic acid (956-09-2)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; water; at 20 ℃; for 6h;

DOI:10.1016/j.ejmech.2008.06.020

Reference yield: 69.0%

methyl 6-(4-benzoyl)aminocaproate (32039-15-9) → 6-(benzoylamino)hexanoic acid (956-09-2)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 4h;

DOI:10.1021/jm991091h

upstream raw materials:

cyclohexanone-oxime

ethanol

N-(5-cyano-pentyl)-benzamide

N-benzoyl-ε-aminocapramide

Downstream raw materials:

6-benzoylamino-hexanoic acid ethyl ester

1,6-bis-(6-benzoylamino-hexanoyloxy)-hexane

6-benzamido-2-bromohexanoic acid

methyl 6-(4-benzoyl)aminocaproate

Refernces

• 1、 Wissler, Haley L.,Ehlerding, Emily B.,Lyu, Zhigang,Zhao, Yue,Zhang, Si,Eshraghi, Anisa,Buuh, Zakey Yusuf,McGuth, Jeffrey C.,Guan, Yifu,Engle, Jonathan W.,Bartlett, Sarah J.,Voelz, Vincent A.,Cai, Weibo,Wang, Rongsheng E.. "Site-Specific Immuno-PET Tracer to Image PD-L1". . p. 2028 - 2036. Retrieved 2019/05/15.
• 2、 Dashko, L. V.,Dmitriev, D. V.,Pestov, S. M.,Flid, V. R.. "Cross aldol condensation of acetaldehyde and formaldehyde in the presence of bifunctional systems". . p. 1732 - 1737. Retrieved 2015/02/05.