CAS RN: 2370885-20-2
2,6-DBEAQ
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: SSC-115301
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: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2370885-20-2 / 4-[6-(3-carboxypropoxy)-9,10-dioxoanthracen-2-yl]oxybutanoic acid
Basic Information
CAS
2370885-20-2
Multi CAS
No
Molecular Formula
C22H20O8
Molecular Weight
412.400000
Exact Mass
412.115818
SMILES
C1=CC2=C(C=C1OCCCC(=O)O)C(=O)C3=C(C2=O)C=C(C=C3)OCCCC(=O)O
InChI
InChI=1S/C22H20O8/c23-19(24)3-1-9-29-13-5-7-15-17(11-13)21(27)16-8-6-14(12-18(16)22(15)28)30-10-2-4-20(25)26/h5-8,11-12H,1-4,9-10H2,(H,23,24)(H,25,26)
InChIKey
QVZZWCUGOLVNSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
104.48
TPSA
127.2
LogP / Solubility
WLOGP
2.95
MLOGP
2.62
XLogP3
2.5
Consensus LogP
2.69
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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