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CAS 229008-16-6 5-(4-METHYLPHENYL)NICOTINALDEHYDE molecular structure lightbox
CAS RN: 229008-16-6

5-(4-METHYLPHENYL)NICOTINALDEHYDE

  • Product code: SSC-111456
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.25g, 0.1g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 229008-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 4 In Stock Hong Kong Inquiry
0.1g >95% 3 In Stock Beijing Inquiry
10g >95% 2 In Stock Shenzhen Inquiry

229008-16-6 / 5-(4-methylphenyl)pyridine-3-carbaldehyde

Standard CAS: 229008-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229008-16-6
Multi CAS
No
Molecular Formula
C13H11NO
Molecular Weight
197.230000
Exact Mass
197.084064
SMILES
CC1=CC=C(C=C1)C2=CN=CC(=C2)C=O
InChI
InChI=1S/C13H11NO/c1-10-2-4-12(5-3-10)13-6-11(9-15)7-14-8-13/h2-9H,1H3
InChIKey
ANPGUJZUWRYNKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.8
TPSA
29.96

LogP / Solubility

WLOGP
2.87
MLOGP
2.52
XLogP3
2.3
Consensus LogP
2.56
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

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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