CAS RN: 129-43-1
1-Hydroxyanthraquinone
Product Availability
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3 package records2 with current stock1 grade group
- Product code: SSC-036184
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g
- Available purity: ≥98%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
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129-43-1 / 1-hydroxyanthracene-9,10-dione
Basic Information
CAS
129-43-1
Multi CAS
No
Molecular Formula
C14H8O3
Molecular Weight
224.210000
Exact Mass
224.047344
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O
InChI
InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
InChIKey
BTLXPCBPYBNQNR-UHFFFAOYSA-N
Physical Properties
Melting Point
193.8 °C
Boiling Point
Sublimes
Physical Description
Orange-red to yellow solid; [HSDB] Orange powder
Appearance
Orange red needles
Red-orange needles from ethyl alcohol
Orange-red to fine yellow crystals in ethanol
State
Solid
Storage Conditions
PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.41
TPSA
54.37
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
3.5
Consensus LogP
2.53
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
H320: Causes eye irritation [Warning Serious eye damage/eye irritation]
H351: Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, P405, and P501
