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CAS 1261746-17-1 2-(3-hydroxy-5-nitrophenyl)acetic acid molecular structure lightbox
CAS RN: 1261746-17-1

2-(3-hydroxy-5-nitrophenyl)acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260115 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1261746-17-1
  • Purity/Analytical Methods: >99.0%
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1261746-17-1 / 2-(3-hydroxy-5-nitrophenyl)acetic acid

Standard CAS: 1261746-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261746-17-1
Multi CAS
No
Molecular Formula
C8H7NO5
Molecular Weight
197.140000
Exact Mass
197.032422
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])O)CC(=O)O
InChI
InChI=1S/C8H7NO5/c10-7-2-5(3-8(11)12)1-6(4-7)9(13)14/h1-2,4,10H,3H2,(H,11,12)
InChIKey
XANCUXBTVGFTKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.1
TPSA
100.67

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
0.9
Consensus LogP
0.88
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-3.26

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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