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CAS 100727-07-9 4-Phenylaminobenzaldehyde molecular structure lightbox
CAS RN: 100727-07-9

4-Phenylaminobenzaldehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250407 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-001421
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 100727-07-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

100727-07-9 / 4-anilinobenzaldehyde

Benzaldehyde, 4-(phenylamino)- | DTXSID40368479 | RefChem:321201

Standard CAS: 100727-07-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100727-07-9
Multi CAS
No
Molecular Formula
C13H11NO
Molecular Weight
197.230000
Exact Mass
197.084064
SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)C=O
InChI
InChI=1S/C13H11NO/c15-10-11-6-8-13(9-7-11)14-12-4-2-1-3-5-12/h1-10,14H
InChIKey
XXWHZIJHYNPASE-UHFFFAOYSA-N
Synonyms
Benzaldehyde, 4-(phenylamino)- DTXSID40368479 RefChem:321201 DTXCID90319517 4-(Phenylamino)benzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.55
TPSA
29.1

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
2.6
Consensus LogP
2.9
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-1.62

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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