![CAS 188359-85-5 Carbamic acid, [(1R)-1-(hydroxymethyl)-3-butenyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/188359-85-5.gif)
CAS RN: 188359-85-5
Carbamic acid, [(1R)-1-(hydroxymethyl)-3-butenyl]-, 1,1-dimethylethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260531 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS188359-85-5
- Purity/Analytical Methods: >99.0%
188359-85-5 / tert-butyl N-[(2R)-1-hydroxypent-4-en-2-yl]carbamate
Basic Information
CAS
188359-85-5
Multi CAS
No
Molecular Formula
C10H19NO3
Molecular Weight
201.260000
Exact Mass
201.136493
SMILES
CC(C)(C)OC(=O)N[C@H](CC=C)CO
InChI
InChI=1S/C10H19NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h5,8,12H,1,6-7H2,2-4H3,(H,11,13)/t8-/m1/s1
InChIKey
ABDSMVSRKFOYMR-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.06
TPSA
58.56
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
1.4
Consensus LogP
1.37
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.92
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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