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CAS 212322-17-3 methyl 3-amino-4-formylbenzoate molecular structure lightbox
CAS RN: 212322-17-3

methyl 3-amino-4-formylbenzoate

  • Product code: SSC-101428
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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 212322-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

212322-17-3 / methyl 3-amino-4-formylbenzoate

Standard CAS: 212322-17-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212322-17-3
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
SMILES
COC(=O)C1=CC(=C(C=C1)C=O)N
InChI
InChI=1S/C9H9NO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,10H2,1H3
InChIKey
XFULTVJWWNIPPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.58
TPSA
69.39

LogP / Solubility

WLOGP
0.87
MLOGP
0.76
XLogP3
1.1
Consensus LogP
0.91
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.2

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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