![CAS 1640981-02-7 Butanedioic acid, 2-[[2-methyl-1-(phenylmethyl)-1H-imidazol-5-yl]methylene]-, 1-ethyl ester, (2E)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1640981-02-7.gif)
CAS RN: 1640981-02-7
Butanedioic acid, 2-[[2-methyl-1-(phenylmethyl)-1H-imidazol-5-yl]methylene]-, 1-ethyl ester, (2E)-
- Product code: SSC-071618
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1640981-02-7 / (E)-4-(3-benzyl-2-methylimidazol-4-yl)-3-ethoxycarbonylbut-3-enoic acid
Basic Information
CAS
1640981-02-7
Multi CAS
No
Molecular Formula
C18H20N2O4
Molecular Weight
328.400000
Exact Mass
328.142307
SMILES
CCOC(=O)/C(=C/C1=CN=C(N1CC2=CC=CC=C2)C)/CC(=O)O
InChI
InChI=1S/C18H20N2O4/c1-3-24-18(23)15(10-17(21)22)9-16-11-19-13(2)20(16)12-14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3,(H,21,22)/b15-9+
InChIKey
TVHFEMURPTYTGF-OQLLNIDSSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.37
TPSA
81.42
LogP / Solubility
WLOGP
2.66
MLOGP
2.36
XLogP3
2.2
Consensus LogP
2.41
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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