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CAS 13066-95-0 4-aminobenzene-1,3-diol molecular structure lightbox
CAS RN: 13066-95-0

4-aminobenzene-1,3-diol

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260606 100mg In stock Inquiry
Batchno.20260416 500mg Out of stock Inquiry
  • Product code: starshine_CAS13066-95-0
  • Purity/Analytical Methods: >99.0%
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13066-95-0 / 4-aminobenzene-1,3-diol

Standard CAS: 13066-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13066-95-0
Multi CAS
No
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
SMILES
C1=CC(=C(C=C1O)O)N
InChI
InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2
InChIKey
ROCVGJLXIARCAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
34.18
TPSA
66.48

LogP / Solubility

WLOGP
0.68
MLOGP
0.59
XLogP3
0.8
Consensus LogP
0.69
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

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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