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CAS 114842-08-9 2-Benzofurancarboxylic acid, 5,6-dimethoxy- molecular structure lightbox
CAS RN: 114842-08-9

2-Benzofurancarboxylic acid, 5,6-dimethoxy-

  • Product code: SSC-014566
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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 114842-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

114842-08-9 / 5,6-dimethoxy-1-benzofuran-2-carboxylic acid

5,6-Dimethoxy-1-benzofuran-2-carboxylic acid | DTXSID90562622 | RefChem:298668

Standard CAS: 114842-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114842-08-9
Multi CAS
No
Molecular Formula
C11H10O5
Molecular Weight
222.190000
Exact Mass
222.052823
SMILES
COC1=C(C=C2C(=C1)C=C(O2)C(=O)O)OC
InChI
InChI=1S/C11H10O5/c1-14-8-3-6-4-10(11(12)13)16-7(6)5-9(8)15-2/h3-5H,1-2H3,(H,12,13)
InChIKey
AWGCBUDAZSSMQT-UHFFFAOYSA-N
Synonyms
5,6-Dimethoxy-1-benzofuran-2-carboxylic acid DTXSID90562622 RefChem:298668 DTXCID10513398 5,6-dimethoxybenzofuran-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.28
TPSA
68.9

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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