CI-1044

Base Information

Chemical Name:CI-1044
CAS No.:197894-84-1
Molecular Formula:C₂₃H₁₉N₅O₂
Molecular Weight:397.436
Hs Code.:
UNII:O4T475XIIY
DSSTox Substance ID:DTXSID5047291
Nikkaji Number:J1.478.738K
ChEMBL ID:CHEMBL342285

Synonyms:CI 1044;CI-1044;N-(9-amino-4-oxo-1-phenyl-3,4,6,7-tetrahydro(1,4)diazepino(6,7,1-hi)indol-3-yl)nicotinamide

Suppliers and Price of CI-1044

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
(+)-CI1044
1mg
$ 160.00

ChemScene
CI-1044 98.00%
100mg
$ 2250.00

ChemScene
CI-1044 98.00%
50mg
$ 1650.00

ChemScene
CI-1044 98.00%
10mg
$ 550.00

ChemScene
CI-1044 98.00%
5mg
$ 350.00

Total 3 raw suppliers

Chemical Property of CI-1044

Chemical Property:

XLogP3:2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:397.15387487
Heavy Atom Count:30
Complexity:704

Purity/Quality:

97% ^*data from raw suppliers

(+)-CI1044 ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1CN2C(=O)C(N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5
Isomeric SMILES:C1CN2C(=O)[C@@H](N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5
Uses (+)-CI 1044, is an orally active PDE4 inhibitor.

Technology Process of CI-1044

There total 8 articles about CI-1044 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: 50.0%

: 59-67-6
nicotinic acid

: 197895-08-2
(R)-3,9-diamino-1-phenyl-6,7-dihydro-3H-[1,4]diazepino[6,7,1-hi]indol-4-one

: 197894-84-1
(R)-N-[9-amino-3,4,6,7-tetrahydro-4-oxo-1-phenyl-pyrrolo[3.2.1-j,k][1,4]benzodiazepin-3-yl]-3-pyridinecarboxamide

Guidance literature:: With O-[(ethoxycarbonyl)cyanomethyleneamino]-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20 ℃;
DOI:10.1021/jm000315p

Reference yield: 33.0%

: 197895-08-2
(R)-3,9-diamino-1-phenyl-6,7-dihydro-3H-[1,4]diazepino[6,7,1-hi]indol-4-one

: 197894-84-1
N-(9-amino-4-oxo-1-phenyl-3,4,6,7-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-3-yl)-nicotinamide

Guidance literature:

Reference yield:

: 27158-79-8
1-phenyl-6,7-dihydro-3H-[1,4]diazepino[6,7,1-hi]indol-4-one

: 197894-84-1
(R)-N-[9-amino-3,4,6,7-tetrahydro-4-oxo-1-phenyl-pyrrolo[3.2.1-j,k][1,4]benzodiazepin-3-yl]-3-pyridinecarboxamide

Guidance literature:: Multi-step reaction with 6 steps

1.1: potassium tert-butylate / tetrahydrofuran; toluene / 30 h / -5 - 0 °C

1.2: 80 percent / isoamyl nitrite / tetrahydrofuran; toluene / 0.5 h / 0 °C

2.1: 94 percent / H₂ / 5percent Ru/C / methanol / 2 h / 80 °C / 6000.6 Torr

3.1: N-acetyl-L-phenylalanine / ethyl acetate / 0.08 h / Heating

3.2: 99 percent / 1 N NaOH / CH₂Cl₂ / 5 °C

4.1: 74 percent / KNO₃; H₂SO₄ / 0.67 h / 5 °C

5.1: SnCl₂*2H₂O / ethanol / 0.5 h / 70 °C

6.1: 50 percent / TOTU; diisopropylethylamine / CH₂Cl₂ / 0 - 20 °C

With O-[(ethoxycarbonyl)cyanomethyleneamino]-N,N,N',N'-tetramethyluronium tetrafluoroborate; sulfuric acid; (S)-2-acetylamino-3-phenylpropanoic acid; potassium tert-butylate; hydrogen; potassium nitrate; N-ethyl-N,N-diisopropylamine; tin(ll) chloride; 5percent Ru/C; In tetrahydrofuran; methanol; ethanol; dichloromethane; ethyl acetate; toluene;
DOI:10.1021/jm000315p