[email protected]
CAS 1630906-57-8 methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate molecular structure lightbox
CAS RN: 1630906-57-8

methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate

  • Product code: SSC-070744
GET A QUOTE
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
Request Bulk Quote

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 1630906-57-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1630906-57-8 / methyl 2-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate

Standard CAS: 1630906-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1630906-57-8
Multi CAS
No
Molecular Formula
C17H21F2NO2
Molecular Weight
309.350000
Exact Mass
309.154035
SMILES
COC(=O)CC1CC2CC(C(C1)N2CC3=CC=CC=C3)(F)F
InChI
InChI=1S/C17H21F2NO2/c1-22-16(21)9-13-7-14-10-17(18,19)15(8-13)20(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKey
XXNYMPPUQFEXAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
78.48
TPSA
29.54

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.13
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

Customers Also Viewed

Get In Touch

Contact Us