CAS RN: 1040390-31-5
(S)-tert-butyl 3-hydroxypent-4-enoate
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.20250428 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1040390-31-5
- Purity/Analytical Methods: >99.0%
1040390-31-5 / tert-butyl (3S)-3-hydroxypent-4-enoate
Tert-butyl 3-hydroxypent-4-enoate | DTXSID90472090 | RefChem:383407
Basic Information
CAS
1040390-31-5
Multi CAS
Yes
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
SMILES
CC(C)(C)OC(=O)C[C@@H](C=C)O
InChI
InChI=1S/C9H16O3/c1-5-7(10)6-8(11)12-9(2,3)4/h5,7,10H,1,6H2,2-4H3/t7-/m1/s1
InChIKey
OBFPCKWYDQCBHO-SSDOTTSWSA-N
Synonyms
Tert-butyl 3-hydroxypent-4-enoate
DTXSID90472090
RefChem:383407
DTXCID00422905
694-530-5
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.67
TPSA
46.53
LogP / Solubility
WLOGP
1.27
MLOGP
1.11
XLogP3
1
Consensus LogP
1.13
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.87
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
2
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