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CAS 918411-46-8 2S-7-Aza-bicyclo[2.2.1]heptane-2,7-dicarboxylic acid 7-tert-butyl ester molecular structure lightbox
CAS RN: 918411-46-8

2S-7-Aza-bicyclo[2.2.1]heptane-2,7-dicarboxylic acid 7-tert-butyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS918411-46-8
  • Purity/Analytical Methods: >99.0%
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918411-46-8 / 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

Standard CAS: 918411-46-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
918411-46-8
Multi CAS
Yes
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9+/m1/s1
InChIKey
XRDRXGVDCVQVPV-VGMNWLOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.63
TPSA
66.84

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.4
Consensus LogP
1.63
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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