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CAS 117-77-1 2-Amino-3-hydroxyanthraquinone molecular structure lightbox
CAS RN: 117-77-1

2-Amino-3-hydroxyanthraquinone

  • Product code: SSC-016831
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117-77-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry

117-77-1 / 2-amino-3-hydroxyanthracene-9,10-dione

2-Amino-3-hydroxyanthraquinone | JXM24KRD95 | DTXSID10151658

Standard CAS: 117-77-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117-77-1
Multi CAS
Yes
Molecular Formula
C14H9NO3
Molecular Weight
239.230000
Exact Mass
239.058243
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)O)N
InChI
InChI=1S/C14H9NO3/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6,16H,15H2
InChIKey
CNWWMJSRHGXXAX-UHFFFAOYSA-N
Synonyms
2-Amino-3-hydroxyanthraquinone JXM24KRD95 DTXSID10151658 RefChem:1062162 DTXCID9074149

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.83
TPSA
80.39

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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
No
Synthetic Accessibility
1.5

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