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CAS 26586-27-6 3-AMINO-4-PIPERIDIN-1-YL-BENZOIC ACID molecular structure lightbox
CAS RN: 26586-27-6

3-AMINO-4-PIPERIDIN-1-YL-BENZOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS26586-27-6
  • Purity/Analytical Methods: >99.0%
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26586-27-6 / 3-amino-4-piperidin-1-ylbenzoic acid

Standard CAS: 26586-27-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26586-27-6
Multi CAS
No
Molecular Formula
C12H16N2O2
Molecular Weight
220.270000
Exact Mass
220.121178
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)N
InChI
InChI=1S/C12H16N2O2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2,(H,15,16)
InChIKey
DFGNBCGBUAHIPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.88
TPSA
66.56

LogP / Solubility

WLOGP
1.96
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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