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CAS 22608-87-3 2-Amino-4,5-dimethoxy-benzaldehyde molecular structure lightbox
CAS RN: 22608-87-3

2-Amino-4,5-dimethoxy-benzaldehyde

  • Product code: SSC-110474
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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: 5g
  • 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 22608-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

22608-87-3 / 2-amino-4,5-dimethoxybenzaldehyde

Standard CAS: 22608-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22608-87-3
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
COC1=C(C=C(C(=C1)C=O)N)OC
InChI
InChI=1S/C9H11NO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,10H2,1-2H3
InChIKey
FLTCPRADVSSLDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.35
TPSA
61.55

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-3.05

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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