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CAS 1967-88-0 6-Amino-2,3,4-trimethoxy-benzoic acid molecular structure lightbox
CAS RN: 1967-88-0

6-Amino-2,3,4-trimethoxy-benzoic acid

  • Product code: SSC-092847
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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 1967-88-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1967-88-0 / 6-amino-2,3,4-trimethoxybenzoic acid

Standard CAS: 1967-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1967-88-0
Multi CAS
No
Molecular Formula
C10H13NO5
Molecular Weight
227.210000
Exact Mass
227.079373
SMILES
COC1=C(C(=C(C(=C1)N)C(=O)O)OC)OC
InChI
InChI=1S/C10H13NO5/c1-14-6-4-5(11)7(10(12)13)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)
InChIKey
GQBCDMUMKMBTME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.47
TPSA
91.01

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
1.2
Consensus LogP
1.02
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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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