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CAS 1171815-33-0 7-Amino-1-benzofuran-2-carboxylic acid molecular structure lightbox
CAS RN: 1171815-33-0

7-Amino-1-benzofuran-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250114 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1171815-33-0
  • Purity/Analytical Methods: >99.0%
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1171815-33-0 / 7-amino-1-benzofuran-2-carboxylic acid

7-Aminobenzofuran-2-carboxylic acid | 7-amino-1-benzofuran-2-carboxylic acid | SCHEMBL12988092

Standard CAS: 1171815-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171815-33-0
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
C1=CC2=C(C(=C1)N)OC(=C2)C(=O)O
InChI
InChI=1S/C9H7NO3/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,10H2,(H,11,12)
InChIKey
NWEOBECKCCFMAF-UHFFFAOYSA-N
Synonyms
7-Aminobenzofuran-2-carboxylic acid 7-amino-1-benzofuran-2-carboxylic acid SCHEMBL12988092 7-Aminobenzofuran-2-carboxylicacid MFCD18445737

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.59
TPSA
76.46

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

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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