![CAS 86617-89-2 Carbamic acid, [1-(fluoromethyl)-3-hydroxypropyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/86617-89-2.gif)
CAS RN: 86617-89-2
Carbamic acid, [1-(fluoromethyl)-3-hydroxypropyl]-, 1,1-dimethylethyl ester
- Product code: SSC-195828
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
86617-89-2 / tert-butyl N-(1-fluoro-4-hydroxybutan-2-yl)carbamate
Basic Information
CAS
86617-89-2
Multi CAS
No
Molecular Formula
C9FH18NO3
Molecular Weight
207.240000
Exact Mass
207.127072
InChI
InChI=1S/C9H18FNO3/c1-9(2,3)14-8(13)11-7(6-10)4-5-12/h7,12H,4-6H2,1-3H3,(H,11,13)
InChIKey
BSUYMAYNARYLKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.84
TPSA
58.56
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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