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: ＞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 |
|---|---|---|---|---|
| 25g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
16589-24-5 / (2R,3R)-2,3-dihydroxybutanedioic acid;bis(4-[1-hydroxy-2-(methylamino)ethyl]phenol)
Basic Information
CAS
16589-24-5
Multi CAS
No
Molecular Formula
C22H32N2O10
Molecular Weight
484.500000
Exact Mass
484.205695
SMILES
CNCC(C1=CC=C(C=C1)O)O.CNCC(C1=CC=C(C=C1)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/2C9H13NO2.C4H6O6/c2*1-10-6-9(12)7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h2*2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKey
KZZBAIXGUQOHKI-CEAXSRTFSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
10
Molar refractivity
121.27
TPSA
220.04
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.7
XLogP3
-0.83
Consensus LogP
-0.79
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
-
-
-
Tetrahydropalmatine
- CAS RN: 2934-97-6
- Product Code: ICTT3650
- Purity/Analytical method: >98.0%(HPLC)(N)
-
-
