CAS RN: 174810-06-1
(R)-2-PHTHALIMIDO-3-BUTEN-1-OL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250122 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS174810-06-1
- Purity/Analytical Methods: >99.0%
174810-06-1 / 2-[(2R)-1-hydroxybut-3-en-2-yl]isoindole-1,3-dione
Basic Information
CAS
174810-06-1
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
C=C[C@H](CO)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H11NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h2-6,8,14H,1,7H2/t8-/m1/s1
InChIKey
XWARCKJYBAUGMZ-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.01
TPSA
57.61
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
1.3
Consensus LogP
0.95
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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