![CAS 847603-66-1 Butanedioic acid, 2,3-bis[(4-chlorobenzoyl)oxy]-, (2S,3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/847603-66-1.gif)
CAS RN: 847603-66-1
Butanedioic acid, 2,3-bis[(4-chlorobenzoyl)oxy]-, (2S,3S)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250620 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS847603-66-1
- Purity/Analytical Methods: >99.0%
847603-66-1 / 2,3-bis[(4-chlorobenzoyl)oxy]butanedioic acid
Basic Information
CAS
847603-66-1
Multi CAS
Yes
Molecular Formula
C18H12CL2O8
Molecular Weight
427.200000
Exact Mass
425.990923
InChI
InChI=1S/C18H12Cl2O8/c19-11-5-1-9(2-6-11)17(25)27-13(15(21)22)14(16(23)24)28-18(26)10-3-7-12(20)8-4-10/h1-8,13-14H,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKey
HIQPWCGALHNQIU-KBPBESRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
96.58
TPSA
127.2
LogP / Solubility
WLOGP
2.91
MLOGP
2.59
XLogP3
3.8
Consensus LogP
3.1
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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