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 | Shenzhen | Inquiry |
1949-51-5 / ethyl 3,5-diaminobenzoate
Basic Information
CAS
1949-51-5
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
CCOC(=O)C1=CC(=CC(=C1)N)N
InChI
InChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2,10-11H2,1H3
InChIKey
IDLVQOMJOKNXSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.22
TPSA
78.34
LogP / Solubility
WLOGP
1.03
MLOGP
0.9
XLogP3
0.8
Consensus LogP
0.91
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-3.09
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
Customers Also Viewed
-
-
L-ALTROSE
- CAS RN: 1949-88-8
- Product Code: starshine_CAS1949-88-8
- Purity/Analytical method: >99.0%
-
-
-
-
Amiodarone
- CAS RN: 1951-25-3
- Product Code: starshine_CAS1951-25-3
- Purity/Analytical method: >99.0%
