CAS RN: 1414959-14-0
tert-Butyl (4-(2-chloroacetyl)phenyl)carbaMate
- Product code: SSC-051794
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 | Beijing | Inquiry |
1414959-14-0 / tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
Basic Information
CAS
1414959-14-0
Multi CAS
No
Molecular Formula
C13H16ClNO3
Molecular Weight
269.720000
Exact Mass
269.081871
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)CCl
InChI
InChI=1S/C13H16ClNO3/c1-13(2,3)18-12(17)15-10-6-4-9(5-7-10)11(16)8-14/h4-7H,8H2,1-3H3,(H,15,17)
InChIKey
XKUGFBYCRGFMND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.35
TPSA
55.4
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
2.8
Consensus LogP
3.1
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-1.91
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
1.5
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