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CAS 544707-13-3 CHEMBRDG-BB 4003414 molecular structure lightbox
CAS RN: 544707-13-3

CHEMBRDG-BB 4003414

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260128 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS544707-13-3
  • Purity/Analytical Methods: >99.0%
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544707-13-3 / 4-(4-hydroxybut-1-ynyl)benzaldehyde

Standard CAS: 544707-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
544707-13-3
Multi CAS
No
Molecular Formula
C11H10O2
Molecular Weight
174.200000
Exact Mass
174.068080
InChI
InChI=1S/C11H10O2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7,9,12H,2,8H2
InChIKey
JNMGWHGSRGUHJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.41
TPSA
37.3

LogP / Solubility

WLOGP
1.23
MLOGP
1.08
XLogP3
1.4
Consensus LogP
1.24
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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