3-Amino-1H-isoindole hydrochloride

Base Information

• Chemical Name: 3-Amino-1H-isoindole hydrochloride
• CAS No.: 76644-74-1
• Molecular Formula: C8H8 N2 . Cl H
• Molecular Weight: 168.626
• Hs Code.: 2933990090
• European Community (EC) Number: 625-370-6
• NSC Number: 222321
• DSSTox Substance ID: DTXSID10383578
• ChEMBL ID: CHEMBL1332055
• Mol file: 76644-74-1.mol

Synonyms:76644-74-1;1H-Isoindol-3-amine hydrochloride;3-Amino-1H-isoindole hydrochloride;3H-isoindol-1-amine;hydrochloride;MLS000080796;1H-ISOINDOL-3-AMINE,MONOHCL;3-Amino-1h-isoindole HCl;Cambridge id 5121758;SCHEMBL4092945;CHEMBL1332055;1H-Isoindol-3-aminehydrochloride;DTXSID10383578;MRLAJFUGSBSFDH-UHFFFAOYSA-N;BDA64474;MFCD00191737;NSC222321;SC5075;AKOS015950629;AKOS016367570;DS-9205;NSC-222321;SMR000057828;CS-0102029;FT-0695040

Chemical Property of 3-Amino-1H-isoindole hydrochloride

Chemical Property:

• Vapor Pressure: 0.00358mmHg at 25°C
• Melting Point: 130 °C (dec.)(lit.)
• Boiling Point: 281.4°C at 760 mmHg
• Flash Point: 124°C
• PSA: 38.38000
• LogP: 1.84340
• Storage Temp.: Inert atmosphere,Room Temperature
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 168.0454260
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

97% ^*data from raw suppliers

1H-Isoindol-3-aminehydrochloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2C(=N1)N.Cl
• Uses: Reactant for preparation of compounds for use in genetic assays.

Technology Process of 3-Amino-1H-isoindole hydrochloride

There total 4 articles about 3-Amino-1H-isoindole hydrochloride 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: 85.0%

5,5-dimethoxy-4,5-dihydro-1H-2,4-benzodiazepine (95605-79-1) → 3-Amino-1H-isoindolinium-hydrochlorid (76644-74-1)

Guidance literature:

With hydrogenchloride; In methanol; for 12h; Ambient temperature;

DOI:10.1248/cpb.33.4564

Reference yield: 23.0%

2-(azidomethyl)benzonitrile (40508-03-0) → 3-Amino-1H-isoindolinium-hydrochlorid (76644-74-1)

Guidance literature:

With hydrogen; nickel;

Reference yield:

5-methoxy-1H-2,4-benzodiazepine (81675-06-1) → 3-Amino-1H-isoindolinium-hydrochlorid (76644-74-1)

Guidance literature:

With hydrogenchloride; In methanol; for 10h; Yield given; Ambient temperature;

DOI:10.1248/cpb.33.4564

upstream raw materials:

5-methoxy-1H-2,4-benzodiazepine

5,5-dimethoxy-4,5-dihydro-1H-2,4-benzodiazepine

2-(azidomethyl)benzonitrile

4-azidoisoquinoline

Downstream raw materials:

2-isobutylpyrimido[2,1-a]isoindol-4(6H)-one