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 | Beijing | Inquiry |
273409-54-4 / tert-butyl N-(3-aminopropyl)-N-ethylcarbamate
Basic Information
CAS
273409-54-4
Multi CAS
No
Molecular Formula
C10H22N2O2
Molecular Weight
202.290000
Exact Mass
202.168128
SMILES
CCN(CCCN)C(=O)OC(C)(C)C
InChI
InChI=1S/C10H22N2O2/c1-5-12(8-6-7-11)9(13)14-10(2,3)4/h5-8,11H2,1-4H3
InChIKey
XTXALSUCHITFRO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.15
TPSA
55.56
LogP / Solubility
WLOGP
1.59
MLOGP
1.4
XLogP3
0.9
Consensus LogP
1.3
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.82
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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