![CAS 182495-17-6 Carbamic acid, [1-(hydroxymethyl)-2-butynyl]-, 1,1-dimethylethyl ester, (R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182495-17-6.gif)
CAS RN: 182495-17-6
Carbamic acid, [1-(hydroxymethyl)-2-butynyl]-, 1,1-dimethylethyl ester, (R)-
- Product code: SSC-084500
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- 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.
182495-17-6 / tert-butyl N-[(2R)-1-hydroxypent-3-yn-2-yl]carbamate
Basic Information
CAS
182495-17-6
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CC#C[C@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H17NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h8,12H,7H2,1-4H3,(H,11,13)/t8-/m1/s1
InChIKey
JKSDFUIMIZJORP-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.69
TPSA
58.56
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-3.3
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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