4-(1H-Pyrazol-1-yl)benzylamine

Base Information

• Chemical Name: 4-(1H-Pyrazol-1-yl)benzylamine
• CAS No.: 368870-03-5
• Molecular Formula: C10H11 N3
• Molecular Weight: 173.217
• Hs Code.: 2933199090
• European Community (EC) Number: 692-246-6
• DSSTox Substance ID: DTXSID60380118
• Wikidata: Q82170186
• ChEMBL ID: CHEMBL4562192
• Mol file: 368870-03-5.mol

Synonyms:368870-03-5;4-(1H-Pyrazol-1-yl)benzylamine;(4-(1H-PYRAZOL-1-YL)PHENYL)METHANAMINE;(4-pyrazol-1-ylphenyl)methanamine;1-[4-(1H-pyrazol-1-yl)phenyl]methanamine;4-(1-PYRAZOLYL)BENZYLAMINE;[4-(1H-pyrazol-1-yl)phenyl]methanamine;MFCD02682058;Benzenemethanamine, 4-(1H-pyrazol-1-yl)-;SDCCGMLS-0066006.P001;Oprea1_708203;SCHEMBL45348;4-(Pyrazol-1-yl)benzylamine;CHEMBL4562192;DTXSID60380118;AVKMXPDYQVKSFF-UHFFFAOYSA-N;[4-(1-pyrazolyl)phenyl]methanamine;STK299211;AKOS000218418;AB12196;AS-5675;CS-W002956;SY031492;BB 0220085;FT-0616479;4-(1H-Pyrazol-1-yl)benzylamine, AldrichCPR;EN300-39670;AB01000944-01;A823438;J-501308

Chemical Property of 4-(1H-Pyrazol-1-yl)benzylamine

Chemical Property:

• Vapor Pressure: 0.000738mmHg at 25°C
• Melting Point: 94-95°C
• Boiling Point: 307.1°Cat760mmHg
• PKA: 8.89±0.10(Predicted)
• Flash Point: 139.6°C
• PSA: 43.84000
• Density: 1.16g/cm³
• LogP: 2.03130
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 173.095297364
• Heavy Atom Count: 13
• Complexity: 152

Purity/Quality:

98%min ^*data from raw suppliers

(4-(1H-Pyrazol-1-yl)phenyl)methanamine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,Xi
• Statements: 34-41-37/38
• Safety Statements: 26-36/37/39-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(N=C1)C2=CC=C(C=C2)CN

Technology Process of 4-(1H-Pyrazol-1-yl)benzylamine

There total 3 articles about 4-(1H-Pyrazol-1-yl)benzylamine 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: 83.0%

4-pyrazol-1-yl-benzonitrile (25699-83-6) → 1-[4-(1H-pyrazol-1-yl)]phenylmethanamine (368870-03-5)

Guidance literature:

With borane-THF; In tetrahydrofuran; for 16h; Reflux;

Reference yield:

4-fluorobenzonitrile (1194-02-1,143234-87-1) → 1-[4-(1H-pyrazol-1-yl)]phenylmethanamine (368870-03-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide / N,N-dimethyl-formamide / 0.5 h / 80 °C / Inert atmosphere

1.2: 3 h / 110 °C

2.1: lithium aluminium tetrahydride / tetrahydrofuran / 3 h / 20 °C / Inert atmosphere

With lithium aluminium tetrahydride; sodium hydroxide; In tetrahydrofuran; N,N-dimethyl-formamide;

Reference yield:

→ 1-[4-(1H-pyrazol-1-yl)]phenylmethanamine (368870-03-5)

Guidance literature:

upstream raw materials:

4-pyrazol-1-yl-benzonitrile

4-fluorobenzonitrile

Downstream raw materials:

1-(3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl)-1-methyl-3-((4-pyrazol-1-ylphenyl)methyl)urea

C₂₂H₁₈Cl₂N₄O₂

1-(3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl)-3-((4-pyrazol-1-ylphenyl)methyl)urea

1-(3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl)-3-((4-pyrazol-1-ylphenyl)methyl)urea

Refernces

• 1、 -. "Compounds and methods for inhibiting phosphate transport". Page/Page column 231. . Retrieved 2016/05/02.
• 2、 -. "PHARMACEUTICAL COMPOSITION FOR TREATING OR PREVENTING GLAUCOMA". Page/Page column 105. . Retrieved 2012/02/15.