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CAS 116546-04-4 3-DIMETHYLAMINOMETHYL-4-HYDROXY-BENZALDEHYDE molecular structure lightbox
CAS RN: 116546-04-4

3-DIMETHYLAMINOMETHYL-4-HYDROXY-BENZALDEHYDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-016527
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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 116546-04-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

116546-04-4 / 3-[(dimethylamino)methyl]-4-hydroxybenzaldehyde

3-[(dimethylamino)methyl]-4-hydroxybenzaldehyde | 3-Dimethylaminomethyl-4-hydroxy-benzaldehyde | MFCD07186317

Standard CAS: 116546-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116546-04-4
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CN(C)CC1=C(C=CC(=C1)C=O)O
InChI
InChI=1S/C10H13NO2/c1-11(2)6-9-5-8(7-12)3-4-10(9)13/h3-5,7,13H,6H2,1-2H3
InChIKey
RONWGSMHSGHRJS-UHFFFAOYSA-N
Synonyms
3-[(dimethylamino)methyl]-4-hydroxybenzaldehyde 3-Dimethylaminomethyl-4-hydroxy-benzaldehyde MFCD07186317 3-((Dimethylamino)methyl)-4-hydroxybenzaldehyde Benzaldehyde, 3-[(dimethylamino)methyl]-4-hydroxy-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.89
TPSA
40.54

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
0.9
Consensus LogP
1.09
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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