![CAS 83306-52-9 Butanoic acid, 4-oxo-4-[(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/83306-52-9.gif)
CAS RN: 83306-52-9
Butanoic acid, 4-oxo-4-[(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)amino]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250619 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS83306-52-9
- Purity/Analytical Methods: >99.0%
83306-52-9 / 4-oxo-4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid
Basic Information
CAS
83306-52-9
Multi CAS
Yes
Molecular Formula
C18H25NO12
Molecular Weight
447.400000
Exact Mass
447.137675
InChI
InChI=1S/C18H25NO12/c1-8(20)27-7-12-15(28-9(2)21)16(29-10(3)22)17(30-11(4)23)18(31-12)19-13(24)5-6-14(25)26/h12,15-18H,5-7H2,1-4H3,(H,19,24)(H,25,26)/t12-,15+,16+,17-,18-/m1/s1
InChIKey
JKKYZQZJZLUIGT-COWMOVNHSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
2
Molar refractivity
96.97
TPSA
180.83
LogP / Solubility
WLOGP
-0.95
MLOGP
-0.81
XLogP3
-0.5
Consensus LogP
-0.75
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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