CAS RN: 1185239-59-1
TRANS,TRANS-MUCONIC ACID-D4
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260224 | 500μg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1185239-59-1
- Purity/Analytical Methods: >99.0%
1185239-59-1 / (2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-dienedioic acid
trans,trans-Muconic Acid-d4 | Muconic acid-d4 | trans,trans-Muconic-d4 Acid
Basic Information
CAS
1185239-59-1
Multi CAS
No
Molecular Formula
C6H6O4
Molecular Weight
146.130000
Exact Mass
146.051716
SMILES
[2H]/C(=C(\C(=O)O)/[2H])/C(=C(/C(=O)O)\[2H])/[2H]
InChI
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+/i1D,2D,3D,4D
InChIKey
TXXHDPDFNKHHGW-NFCKNUJASA-N
Synonyms
trans,trans-Muconic Acid-d4
Muconic acid-d4
trans,trans-Muconic-d4 Acid
trans-trans-Muconic acid-d4
(2E,4E)-2,3,4,5-tetradeuteriohexa-2,4-dienedioic acid
Computed Properties
Structural Parameters
Heavy atom count
10
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.55
TPSA
74.6
LogP / Solubility
WLOGP
0.27
MLOGP
0.23
XLogP3
0.2
Consensus LogP
0.23
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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