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CAS 1213832-72-4 methyl (R)-4-(piperidin-2-yl)benzoate hydrochloride molecular structure lightbox
CAS RN: 1213832-72-4

methyl (R)-4-(piperidin-2-yl)benzoate hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1213832-72-4
  • Purity/Analytical Methods: >99.0%
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1213832-72-4 / methyl 4-[(2R)-piperidin-2-yl]benzoate

Standard CAS: 1213832-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213832-72-4
Multi CAS
No
Molecular Formula
C13H17NO2
Molecular Weight
219.280000
Exact Mass
219.125929
SMILES
COC(=O)C1=CC=C(C=C1)[C@H]2CCCCN2
InChI
InChI=1S/C13H17NO2/c1-16-13(15)11-7-5-10(6-8-11)12-4-2-3-9-14-12/h5-8,12,14H,2-4,9H2,1H3/t12-/m1/s1
InChIKey
MCVNPUNNHRUTMY-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.38
TPSA
38.33

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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