CAS RN: 1187830-67-6
Methyl 7-(trifluoroMethyl)-1,2,3,4-tetrahydro-isoquinolin-5-carboxylate HCl
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250815 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1187830-67-6
- Purity/Analytical Methods: >99.0%
1187830-67-6 / methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride | MFCD11973834 | Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate HCl
Basic Information
CAS
1187830-67-6
Multi CAS
No
Molecular Formula
C12H13ClF3NO2
Molecular Weight
295.680000
Exact Mass
295.058691
SMILES
COC(=O)C1=CC(=CC2=C1CCNC2)C(F)(F)F.Cl
InChI
InChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10-5-8(12(13,14)15)4-7-6-16-3-2-9(7)10;/h4-5,16H,2-3,6H2,1H3;1H
InChIKey
LOGVLHWPTAGSOO-UHFFFAOYSA-N
Synonyms
Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride
MFCD11973834
Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate HCl
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
Methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroiso-quinoline-5-carboxylate hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.44
TPSA
38.33
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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