CAS RN: 122891-92-3
1-BENZENESULFONYL-PIPERIDINE-4-CARBOXYLIC ACID
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS122891-92-3
- Purity/Analytical Methods: >99.0%
122891-92-3 / 1-(benzenesulfonyl)piperidine-4-carboxylic acid
Basic Information
CAS
122891-92-3
Multi CAS
No
Molecular Formula
C12H15NO4S
Molecular Weight
269.320000
Exact Mass
269.072179
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H15NO4S/c14-12(15)10-6-8-13(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,15)
InChIKey
ROBBWMKVNMSDPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.56
TPSA
74.68
LogP / Solubility
WLOGP
1.17
MLOGP
1.04
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501
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