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 |
13124-15-7 / ethyl N-(3,4-dichloroanilino)carbamate
Basic Information
CAS
13124-15-7
Multi CAS
No
Molecular Formula
C9H10Cl2N2O2
Molecular Weight
249.090000
Exact Mass
248.011933
SMILES
CCOC(=O)NNC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C9H10Cl2N2O2/c1-2-15-9(14)13-12-6-3-4-7(10)8(11)5-6/h3-5,12H,2H2,1H3,(H,13,14)
InChIKey
JLVAIPOSBJQZGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.24
TPSA
50.36
LogP / Solubility
WLOGP
3.07
MLOGP
2.7
XLogP3
3.4
Consensus LogP
3.06
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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