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CAS 1185121-45-2 2-(4-TRIFLUOROMETHOXY-PHENYL)-PYRROLIDINE, HYDROCHLORIDE molecular structure lightbox
CAS RN: 1185121-45-2

2-(4-TRIFLUOROMETHOXY-PHENYL)-PYRROLIDINE, HYDROCHLORIDE

  • Product code: SSC-018323
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1185121-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1185121-45-2 / 2-[4-(trifluoromethoxy)phenyl]pyrrolidine;hydrochloride

2-(4-(Trifluoromethoxy)phenyl)pyrrolidine hydrochloride | MFCD08456904 | 2-(4-TRIFLUOROMETHOXY-PHENYL)-PYRROLIDINE, HYDROCHLORIDE

Standard CAS: 1185121-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185121-45-2
Multi CAS
No
Molecular Formula
C11H13ClF3NO
Molecular Weight
267.670000
Exact Mass
267.063776
SMILES
C1CC(NC1)C2=CC=C(C=C2)OC(F)(F)F.Cl
InChI
InChI=1S/C11H12F3NO.ClH/c12-11(13,14)16-9-5-3-8(4-6-9)10-2-1-7-15-10;/h3-6,10,15H,1-2,7H2;1H
InChIKey
CQVGKBSZXQYCTD-UHFFFAOYSA-N
Synonyms
2-(4-(Trifluoromethoxy)phenyl)pyrrolidine hydrochloride MFCD08456904 2-(4-TRIFLUOROMETHOXY-PHENYL)-PYRROLIDINE, HYDROCHLORIDE 2-[4-(TRIFLUOROMETHOXY)PHENYL]PYRROLIDINE HYDROCHLORIDE 2-(4-(TRIFLUOROMETHOXY)PHENYL)PYRROLIDINE HCL

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.35
TPSA
21.26

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly 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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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