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CAS 1269755-67-0 1-((BENZYLOXY)CARBONYL)-6-(TRIFLUOROMETHYL)PIPERIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1269755-67-0

1-((BENZYLOXY)CARBONYL)-6-(TRIFLUOROMETHYL)PIPERIDINE-3-CARBOXYLIC ACID

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 100mg Out of stock Inquiry
Batchno.20250622 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260417 1g Out of stock Inquiry
Batchno.20260224 250mg Out of stock Inquiry
  • Product code: starshine_CAS1269755-67-0
  • Purity/Analytical Methods: >99.0%
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1269755-67-0 / 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid

Standard CAS: 1269755-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269755-67-0
Multi CAS
No
Molecular Formula
C15H16F3NO4
Molecular Weight
331.290000
Exact Mass
331.103142
SMILES
C1CC(N(CC1C(=O)O)C(=O)OCC2=CC=CC=C2)C(F)(F)F
InChI
InChI=1S/C15H16F3NO4/c16-15(17,18)12-7-6-11(13(20)21)8-19(12)14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,21)
InChIKey
ZCRHDDGIVRGRQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.54
TPSA
66.84

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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