CAS RN: 631910-23-1
Carbamic acid, (5-methyl-3-pyridinyl)-, 1,1-dimethylethyl ester (9CI)
- Product code: SSC-172772
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 |
631910-23-1 / tert-butyl N-(5-methyl-3-pyridinyl)carbamate
Basic Information
CAS
631910-23-1
Multi CAS
No
Molecular Formula
C11H16N2O2
Molecular Weight
208.260000
Exact Mass
208.121178
InChI
InChI=1S/C11H16N2O2/c1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4/h5-7H,1-4H3,(H,13,14)
InChIKey
XYPVJWFXUXXBOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.83
TPSA
51.22
LogP / Solubility
WLOGP
2.74
MLOGP
2.41
XLogP3
1.8
Consensus LogP
2.32
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.05
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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