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CAS 437651-44-0 4-[3-(Dibutylamino)propoxy]benzoic acid hydrochloride molecular structure lightbox
CAS RN: 437651-44-0

4-[3-(Dibutylamino)propoxy]benzoic acid hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS437651-44-0
  • Purity/Analytical Methods: >99.0%
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437651-44-0 / 4-[3-(dibutylamino)propoxy]benzoic acid;hydrochloride

Standard CAS: 437651-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
437651-44-0
Multi CAS
No
Molecular Formula
C18H30CLNO3
Molecular Weight
343.900000
Exact Mass
343.191422
InChI
InChI=1S/C18H29NO3.ClH/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21;/h8-11H,3-7,12-15H2,1-2H3,(H,20,21);1H
InChIKey
HEXBWGNCINCLCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.02
TPSA
49.77

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4.48
Consensus LogP
4.31
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

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

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