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CAS 885950-15-2 METHYL 4-(3-FORMYL-2-PYRIDINYL)BENZENECARBOXYLATE molecular structure lightbox
CAS RN: 885950-15-2

METHYL 4-(3-FORMYL-2-PYRIDINYL)BENZENECARBOXYLATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS885950-15-2
  • Purity/Analytical Methods: >99.0%
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885950-15-2 / methyl 4-(3-formyl-2-pyridinyl)benzoate

Standard CAS: 885950-15-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885950-15-2
Multi CAS
No
Molecular Formula
C14H11NO3
Molecular Weight
241.240000
Exact Mass
241.073893
InChI
InChI=1S/C14H11NO3/c1-18-14(17)11-6-4-10(5-7-11)13-12(9-16)3-2-8-15-13/h2-9H,1H3
InChIKey
HIZNWJNOPRGKOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
66.4
TPSA
56.26

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

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

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