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CAS 145149-55-9 3-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid molecular structure lightbox
CAS RN: 145149-55-9

3-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250821 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS145149-55-9
  • Purity/Analytical Methods: >99.0%
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145149-55-9 / 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

Standard CAS: 145149-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145149-55-9
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC(C)(C)OC(=O)NCC1CCCC(C1)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
XHIGERJLTCYABW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.32
TPSA
75.63

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.1
Consensus LogP
2.21
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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