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 | Beijing | Inquiry |
1274892-48-6 / bis(3-(ethylamino)phenol);sulfuric acid
Basic Information
CAS
1274892-48-6
Multi CAS
No
Molecular Formula
C16H24N2O6S
Molecular Weight
372.400000
Exact Mass
372.135508
SMILES
CCNC1=CC(=CC=C1)O.CCNC1=CC(=CC=C1)O.OS(=O)(=O)O
InChI
InChI=1S/2C8H11NO.H2O4S/c2*1-2-9-7-4-3-5-8(10)6-7;1-5(2,3)4/h2*3-6,9-10H,2H2,1H3;(H2,1,2,3,4)
InChIKey
CLHKUUQJWJTXSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
6
Molar refractivity
98.72
TPSA
139.12
LogP / Solubility
WLOGP
3
MLOGP
2.66
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
