CAS RN: 226070-69-5
(3-HYDROXYMETHYL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER
- Product code: SSC-110464
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
226070-69-5 / tert-butyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate
Basic Information
CAS
226070-69-5
Multi CAS
No
Molecular Formula
C13H19NO3
Molecular Weight
237.290000
Exact Mass
237.136493
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)CO
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h4-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKey
QNDFFICIIGQGDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.44
TPSA
58.56
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.5
Consensus LogP
1.88
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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