CAS RN: 84668-91-7
Carbamic acid, (tetrahydro-2,6-dioxo-2H-pyran-3-yl)-, phenylmethyl ester (9CI)
- Product code: SSC-192235
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 | Shenzhen | Inquiry |
84668-91-7 / benzyl N-(2,6-dioxooxan-3-yl)carbamate
Basic Information
CAS
84668-91-7
Multi CAS
No
Molecular Formula
C13H13NO5
Molecular Weight
263.250000
Exact Mass
263.079373
InChI
InChI=1S/C13H13NO5/c15-11-7-6-10(12(16)19-11)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)
InChIKey
YIXAMRRMFCPXNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.88
TPSA
81.7
LogP / Solubility
WLOGP
1.14
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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