CAS RN: 325953-41-1
(4-AMINO-3-METHYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER
- Product code: SSC-138210
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
325953-41-1 / tert-butyl N-(4-amino-3-methylphenyl)carbamate
Basic Information
CAS
325953-41-1
Multi CAS
No
Molecular Formula
C12H18N2O2
Molecular Weight
222.280000
Exact Mass
222.136828
InChI
InChI=1S/C12H18N2O2/c1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
InChIKey
RGXHWTGFGABIQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.45
TPSA
64.35
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
2.2
Consensus LogP
2.57
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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