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CAS 119290-91-4 5-CHLORO-4-HYDROXYCATECHOL molecular structure lightbox
CAS RN: 119290-91-4

5-CHLORO-4-HYDROXYCATECHOL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250713 100mg / 250mg / 1g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS119290-91-4
  • Purity/Analytical Methods: >99.0%
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119290-91-4 / 5-chlorobenzene-1,2,4-triol

5-chloro-1,2,4-benzenetriol | Benzene-1,2,4-triol, 5-chloro- | DTXSID30152384

Standard CAS: 119290-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119290-91-4
Multi CAS
Yes
Molecular Formula
C6H5ClO3
Molecular Weight
160.550000
Exact Mass
159.992722
SMILES
C1=C(C(=CC(=C1O)Cl)O)O
InChI
InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H
InChIKey
RSJCPOVKDYSWAP-UHFFFAOYSA-N
Synonyms
5-chloro-1,2,4-benzenetriol Benzene-1,2,4-triol, 5-chloro- DTXSID30152384 RefChem:1072772 DTXCID2074875

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
36.45
TPSA
60.69

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
1.8
Consensus LogP
1.51
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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