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CAS 117-11-3 1-Amino-5-chloroanthraquinone molecular structure lightbox
CAS RN: 117-11-3

1-Amino-5-chloroanthraquinone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260113 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS117-11-3
  • Purity/Analytical Methods: >99.0%
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117-11-3 / 1-amino-5-chloroanthracene-9,10-dione

1-AMINO-5-CHLOROANTHRAQUINONE | 9,10-Anthracenedione, 1-amino-5-chloro- | 1-Chlor-5-aminoanthrachinon

Standard CAS: 117-11-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
117-11-3
Multi CAS
No
Molecular Formula
C14H8ClNO2
Molecular Weight
257.670000
Exact Mass
257.024356
SMILES
C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C(=CC=C3)Cl
InChI
InChI=1S/C14H8ClNO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H,16H2
InChIKey
QIHMGEKACAOTPE-UHFFFAOYSA-N
Synonyms
1-AMINO-5-CHLOROANTHRAQUINONE 9,10-Anthracenedione, 1-amino-5-chloro- 1-Chlor-5-aminoanthrachinon UNII-8Y5D22IE4S HSDB 2579

Physical Properties

Physical Description
Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.17
TPSA
60.16

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
3.4
Consensus LogP
2.83
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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