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: 25g
- Available purity: ≥96%
- 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 |
|---|---|---|---|---|
| 25g | ≥96% | 0 Out of Stock | Hong Kong | Inquiry |
2208-05-1 / 2-(dimethylamino)ethyl benzoate
Basic Information
CAS
2208-05-1
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CN(C)CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H15NO2/c1-12(2)8-9-14-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKey
KJSGODDTWRXQRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
55.28
TPSA
29.54
LogP / Solubility
WLOGP
1.4
MLOGP
1.24
XLogP3
2.1
Consensus LogP
1.58
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
1,3-Bis(dimethylaminomethyl)benzene
- CAS RN: 19851-44-6
- Product Code: ICTB4919
- Purity/Analytical method: >98.0%(GC)(T)
-
-
-
-
N,N-Bis(2-hydroxypropyl)aniline (DL- and meso- mixture)
- CAS RN: 3077-13-2
- Product Code: ICTP0791
- Purity/Analytical method: >85.0%(GC)
