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CAS 201216-39-9 4-PPBP maleate molecular structure lightbox
CAS RN: 201216-39-9

4-PPBP maleate

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11 package records9 with current stock3 grade groups
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Batchno.20260112 100mg In stock Inquiry
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Batchno.20260611 100mg In stock Shanghai Inquiry
Batchno.20260203 250mg Out of stock Inquiry
Batchno.20260416 25mg In stock Shanghai Inquiry
Batchno.20250616 50mg In stock Shenzhen Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260208 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS201216-39-9
  • Purity/Analytical Methods: >99.0%
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201216-39-9 / (Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine

Standard CAS: 201216-39-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
201216-39-9
Multi CAS
No
Molecular Formula
C25H31NO4
Molecular Weight
409.500000
Exact Mass
409.225308
SMILES
C1CN(CCC1C2=CC=CC=C2)CCCCC3=CC=CC=C3.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C21H27N.C4H4O4/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20;5-3(6)1-2-4(7)8/h1-6,9-10,12-13,21H,7-8,11,14-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
OASPNIMFGJVLES-BTJKTKAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
118.65
TPSA
77.84

LogP / Solubility

WLOGP
4.6
MLOGP
4.07
XLogP3
4.6
Consensus LogP
4.42
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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