![CAS 99517-31-4 5-Nitro-2,3-dihydrobenzo[b]furan-7-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/99517-31-4.gif)
CAS RN: 99517-31-4
5-Nitro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS99517-31-4
- Purity/Analytical Methods: >99.0%
99517-31-4 / 5-nitro-2,3-dihydro-1-benzofuran-7-carboxylic acid
Basic Information
CAS
99517-31-4
Multi CAS
No
Molecular Formula
C9H7NO5
Molecular Weight
209.160000
Exact Mass
209.032422
InChI
InChI=1S/C9H7NO5/c11-9(12)7-4-6(10(13)14)3-5-1-2-15-8(5)7/h3-4H,1-2H2,(H,11,12)
InChIKey
HGZXANUIYKGGSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.25
TPSA
89.67
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1.3
Consensus LogP
1.2
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.12
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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