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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
1746-77-6 / propan-2-yl carbamate
Basic Information
CAS
1746-77-6
Multi CAS
No
Molecular Formula
C4H9NO2
Molecular Weight
103.120000
Exact Mass
103.063329
SMILES
CC(C)OC(=O)N
InChI
InChI=1S/C4H9NO2/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6)
InChIKey
OVPLZYJGTGDFNB-UHFFFAOYSA-N
Physical Properties
Melting Point
93 °C
Boiling Point
183 °C
Density
0.9951 AT 66 °C
Physical Description
Solid; [HSDB]
Appearance
NEEDLES
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
25.8
TPSA
52.32
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
0.3
Consensus LogP
0.4
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
