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CAS 180847-37-4 4-(4-HydroxyMethyl-piperidin-1-ylMethyl)-benzonitrile molecular structure lightbox
CAS RN: 180847-37-4

4-(4-HydroxyMethyl-piperidin-1-ylMethyl)-benzonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS180847-37-4
  • Purity/Analytical Methods: >99.0%
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180847-37-4 / 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

Standard CAS: 180847-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180847-37-4
Multi CAS
No
Molecular Formula
C14H18N2O
Molecular Weight
230.310000
Exact Mass
230.141913
SMILES
C1CN(CCC1CO)CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H18N2O/c15-9-12-1-3-13(4-2-12)10-16-7-5-14(11-17)6-8-16/h1-4,14,17H,5-8,10-11H2
InChIKey
SDMNKWJZZNHXCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.24
TPSA
47.26

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.5
Consensus LogP
1.6
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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
1.5

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