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CAS 103893-16-9 Benzaldehyde, 4-(dibutylamino)-2-methoxy- molecular structure lightbox
CAS RN: 103893-16-9

Benzaldehyde, 4-(dibutylamino)-2-methoxy-

  • Product code: SSC-005561
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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: ＞97%
  • 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 103893-16-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

103893-16-9 / 4-(dibutylamino)-2-methoxybenzaldehyde

4-(dibutylamino)-2-methoxybenzaldehyde | MFCD34646229 | SCHEMBL10009803

Standard CAS: 103893-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103893-16-9
Multi CAS
No
Molecular Formula
C16H25NO2
Molecular Weight
263.370000
Exact Mass
263.188529
SMILES
CCCCN(CCCC)C1=CC(=C(C=C1)C=O)OC
InChI
InChI=1S/C16H25NO2/c1-4-6-10-17(11-7-5-2)15-9-8-14(13-18)16(12-15)19-3/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKey
UXJSJRDEGZSYRK-UHFFFAOYSA-N
Synonyms
4-(dibutylamino)-2-methoxybenzaldehyde MFCD34646229 SCHEMBL10009803 UXJSJRDEGZSYRK-UHFFFAOYSA-N 4-dibutylamino-2-methoxybenzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
80.41
TPSA
29.54

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
4
Consensus LogP
3.79
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

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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