CAS RN: 1437235-48-7
tert-butyl(1-oxo-1-phenylhex-5-yn-2-yl)carbamate
- Product code: SSC-055082
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1437235-48-7 / tert-butyl N-(1-oxo-1-phenylhex-5-yn-2-yl)carbamate
Basic Information
CAS
1437235-48-7
Multi CAS
No
Molecular Formula
C17H21NO3
Molecular Weight
287.350000
Exact Mass
287.152144
SMILES
CC(C)(C)OC(=O)NC(CCC#C)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C17H21NO3/c1-5-6-12-14(18-16(20)21-17(2,3)4)15(19)13-10-8-7-9-11-13/h1,7-11,14H,6,12H2,2-4H3,(H,18,20)
InChIKey
YGQXSSDTHMMMPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82
TPSA
55.4
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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