-
Name
3-[3-(azepan-1-yl)propoxy]-1-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridine hydrochloride (1:1)
- EINECS
- CAS No. 38357-93-6
- Density g/cm3
- Solubility
- Melting Point
- Formula C22H25F3N4O•ClH
- Boiling Point 485.4°Cat760mmHg
- Molecular Weight 454.97
- Flash Point 247.3°C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of F−, NOx, and HCl.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
ITF 1016 Chemical Properties
IUPAC Name: 3-[3-(azepan-1-yl)propoxy]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine hydrochloride
Empirical Formula: C22H26ClF3N4O
Molecular Weight: 454.9162g/mol
H-Bond Donor: 1
H-Bond Acceptor: 7
Rotatable Bond Count: 6
Exact Mass: 454.174724
MonoIsotopic Mass: 454.174724
Topological Polar Surface Area: 43.2
Heavy Atom Count: 31
Formal Charge: 0
Complexity: 527
Flash Point: 247.3 °C
Enthalpy of Vaporization: 75.09 kJ/mol
Boiling Point: 485.4 °C at 760 mmHg Vapour
Pressure: 1.42E-09 mmHg at 25°C
Canonical SMILES: C1CCCN(CC1)CCCOC2=NN(C3=C2C=CC=N3)C4=CC=CC(=C4)C(F)(F)F.Cl
InChI: InChI=1S/C22H25F3N4O.ClH/c23-22(24,25)17-8-5-9-18(16-17)29-20-19(10-6-11-26-20)21(27-29)30-15-7-14-28-12-3-1-2-4-13-28;/h5-6,8-11,16H,1-4,7,12-15H2;1H
InChIKey: GGMFMONFSMAPIB-UHFFFAOYSA-N
Structure of ITF 1016 (CAS NO.38357-93-6):
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ITF 1016 Toxicity Data With Reference
| 1. | orl-rat LD50:780 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 111 (1972),167. | ||
| 2. | ipr-rat LD50:200 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 111 (1972),167. | ||
| 3. | orl-mus LD50:750 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 111 (1972),167. | ||
| 4. | ipr-mus LD50:380 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 111 (1972),167. |
ITF 1016 Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of F−, NOx, and HCl.
ITF 1016 Specification
ITF 1016 , its cas register number is 38357-93-6. It also can be called 1H-Pyrazolo(3,4-b)pyridine, 3-(3-(hexahydro-1H-azepin-1-yl)propoxy)-1-(alpha,alpha,alpha-trifluoro-m-tolyl)-, monohydrochloride ITF 1016 (CAS NO.38357-93-6) is moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of F−, NOx, and HCl.
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